pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene

C27H36F6O — CID 143529326

IUPACpentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCCCC.CCCCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1ccccc1
InChIInChI=1S/C22H24F6O.C5H12/c1-3-4-10-20(15(2)17-8-6-5-7-9-17)29-14-16-11-18(21(23,24)25)13-19(12-16)22(26,27)28;1-3-5-4-2/h5-9,11-13,15,20H,3-4,10,14H2,1-2H3;3-5H2,1-2H3
InChIKeyMZTGGOLPLSDQNT-UHFFFAOYSA-N
MW490.57 g/mol
LogP9.80
Rot. Bonds10

About pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene

pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143529326) has the molecular formula C27H36F6O and a molecular weight of 490.57 g/mol. Its IUPAC name is pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Namepentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143529326
Molecular FormulaC27H36F6O
Molecular Weight490.57 g/mol
Exact Mass490.27
IUPAC Namepentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCCCC.CCCCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1ccccc1
InChIInChI=1S/C22H24F6O.C5H12/c1-3-4-10-20(15(2)17-8-6-5-7-9-17)29-14-16-11-18(21(23,24)25)13-19(12-16)22(26,27)28;1-3-5-4-2/h5-9,11-13,15,20H,3-4,10,14H2,1-2H3;3-5H2,1-2H3
InChIKeyMZTGGOLPLSDQNT-UHFFFAOYSA-N
XLogP9.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 138549851
1-ethyl-3,5-bis(trifluoromethyl)benzene;(1R)-N-ethyl-1-phenylethanamine
CID 142869598
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
CID 87891731
tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate
CID 53330429
(2R)-2-phenylheptan-3-ol
CID 91322845
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
(2S,3R)-2-phenylheptan-3-amine
CID 11252501
3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol
CID 121321971
4-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 175116158
1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine
CID 140515637
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-4-phenylpiperidine
CID 19960246

Frequently Asked Questions

What is the IUPAC name of pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene (CID 143529326) is pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene is CCCCC.CCCCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1ccccc1.
What is the InChIKey of pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is MZTGGOLPLSDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6O.C5H12/c1-3-4-10-20(15(2)17-8-6-5-7-9-17)29-14-16-11-18(21(23,24)25)13-19(12-16)22(26,27)28;1-3-5-4-2/h5-9,11-13,15,20H,3-4,10,14H2,1-2H3;3-5H2,1-2H3.
What are the key properties of pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 490.57 g/mol, XLogP of 9.80, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143529326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).