1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene

C42H37BrF12O2 — CID 159592764

IUPAC1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC=C1CC(CO)(c2ccccc2)C1.C=C1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6O.C12H14O.C9H5BrF6/c1-14-10-19(11-14,16-5-3-2-4-6-16)13-28-12-15-7-17(20(22,23)24)9-18(8-15)21(25,26)27;1-10-7-12(8-10,9-13)11-5-3-2-4-6-11;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h2-9H,1,10-13H2;2-6,13H,1,7-9H2;1-3H,4H2
InChIKeyMKLHOAWVKKTEFL-UHFFFAOYSA-N
MW881.64 g/mol
LogP13.41
Rot. Bonds8

About 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene

1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 159592764) has the molecular formula C42H37BrF12O2 and a molecular weight of 881.64 g/mol. Its IUPAC name is 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID159592764
Molecular FormulaC42H37BrF12O2
Molecular Weight881.64 g/mol
Exact Mass880.18
IUPAC Name1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC=C1CC(CO)(c2ccccc2)C1.C=C1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6O.C12H14O.C9H5BrF6/c1-14-10-19(11-14,16-5-3-2-4-6-16)13-28-12-15-7-17(20(22,23)24)9-18(8-15)21(25,26)27;1-10-7-12(8-10,9-13)11-5-3-2-4-6-11;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h2-9H,1,10-13H2;2-6,13H,1,7-9H2;1-3H,4H2
InChIKeyMKLHOAWVKKTEFL-UHFFFAOYSA-N
XLogP13.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.64
LogP ≤ 513.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene
CID 89058332
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine
CID 123325418
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)aniline
CID 143563799
[3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]phenyl]methanol
CID 24784708
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione
CID 58592529
4-[[3-(3,5-dibromophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24784705

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene (CID 159592764) is 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene is C=C1CC(CO)(c2ccccc2)C1.C=C1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is MKLHOAWVKKTEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O.C12H14O.C9H5BrF6/c1-14-10-19(11-14,16-5-3-2-4-6-16)13-28-12-15-7-17(20(22,23)24)9-18(8-15)21(25,26)27;1-10-7-12(8-10,9-13)11-5-3-2-4-6-11;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h2-9H,1,10-13H2;2-6,13H,1,7-9H2;1-3H,4H2.
What are the key properties of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene?
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 881.64 g/mol, XLogP of 13.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 159592764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).