(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine

C16H16F3NO — CID 97184376

IUPAC(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](NCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO/c1-21-14-9-7-13(8-10-14)15(16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3/t15-/m0/s1
InChIKeyVAUFFVTYCYEENW-HNNXBMFYSA-N
MW295.30 g/mol
LogP4.09
Rot. Bonds5

About (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine

(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine (PubChem CID 97184376) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
PubChem CID97184376
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](NCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO/c1-21-14-9-7-13(8-10-14)15(16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3/t15-/m0/s1
InChIKeyVAUFFVTYCYEENW-HNNXBMFYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
CID 97184377
(1R)-2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-1-phenylethanamine
CID 134943527
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-1-phenylethanamine
CID 61227088
N-benzyl-4,4-bis(4-methoxyphenyl)butan-2-amine;hydrochloride
CID 67841656
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
N-benzyl-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethanamine
CID 101211425
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 75484161
(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 110020509
2,2,2-trifluoro-N-[(4-methoxyphenyl)-phenylmethyl]ethanamine
CID 43167014
[3-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]methanol
CID 107230552
N-[(3-chlorophenyl)methyl]-2,2,2-trifluoro-1-phenylethanamine
CID 62046972
1-methoxy-4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]benzene
CID 139809698

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine (CID 97184376) is (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine is COc1ccc([C@H](NCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine?
The InChIKey is VAUFFVTYCYEENW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-21-14-9-7-13(8-10-14)15(16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine?
(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine has a molecular weight of 295.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 97184376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).