N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine

C14H19BrF3NO — CID 64552489

IUPACN-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO/c1-13(2,3)19-9-10-4-5-12(11(15)8-10)20-7-6-14(16,17)18/h4-5,8,19H,6-7,9H2,1-3H3
InChIKeyMYLYTJNTAOIVAC-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.67
Rot. Bonds5

About N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 64552489) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID64552489
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC NameN-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO/c1-13(2,3)19-9-10-4-5-12(11(15)8-10)20-7-6-14(16,17)18/h4-5,8,19H,6-7,9H2,1-3H3
InChIKeyMYLYTJNTAOIVAC-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
2-methyl-N-[[3-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-2-amine
CID 64553938
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2-methylbutan-2-ol
CID 107688569
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 64552489) is N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(OCCC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is MYLYTJNTAOIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-13(2,3)19-9-10-4-5-12(11(15)8-10)20-7-6-14(16,17)18/h4-5,8,19H,6-7,9H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 354.21 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 64552489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).