N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine

C11H13ClF3N — CID 81379336

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESC[C@H](NCCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C11H13ClF3N/c1-8(16-7-6-11(13,14)15)9-4-2-3-5-10(9)12/h2-5,8,16H,6-7H2,1H3/t8-/m0/s1
InChIKeyYKBGVQSAGBGRCX-QMMMGPOBSA-N
MW251.68 g/mol
LogP3.94
Rot. Bonds4

About N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine

N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 81379336) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID81379336
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESC[C@H](NCCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C11H13ClF3N/c1-8(16-7-6-11(13,14)15)9-4-2-3-5-10(9)12/h2-5,8,16H,6-7H2,1H3/t8-/m0/s1
InChIKeyYKBGVQSAGBGRCX-QMMMGPOBSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(3,3,3-trifluoropropylamino)ethyl]phenol
CID 63226241
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 81397407
(1S)-1-(2-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81378406
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-difluoroethanamine
CID 81378188
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81377388
N-[1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166997
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[1-(2,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 55176100
1-(2-chlorophenyl)-N-(2-cyclopentylethyl)ethanamine
CID 55191954
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine (CID 81379336) is N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine is C[C@H](NCCC(F)(F)F)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is YKBGVQSAGBGRCX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-8(16-7-6-11(13,14)15)9-4-2-3-5-10(9)12/h2-5,8,16H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 251.68 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 81379336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).