(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine

C16H16ClF2N — CID 89334160

IUPAC(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine
SMILESC[C@@H](CC(c1cccc(F)c1)c1cccc(F)c1)NCl
InChIInChI=1S/C16H16ClF2N/c1-11(20-17)8-16(12-4-2-6-14(18)9-12)13-5-3-7-15(19)10-13/h2-7,9-11,16,20H,8H2,1H3/t11-/m0/s1
InChIKeyWHRNQWRSDZOKET-NSHDSACASA-N
MW295.76 g/mol
LogP4.62
Rot. Bonds5

About (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine

(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine (PubChem CID 89334160) has the molecular formula C16H16ClF2N and a molecular weight of 295.76 g/mol. Its IUPAC name is (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine
PubChem CID89334160
Molecular FormulaC16H16ClF2N
Molecular Weight295.76 g/mol
Exact Mass295.09
IUPAC Name(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine
SMILESC[C@@H](CC(c1cccc(F)c1)c1cccc(F)c1)NCl
InChIInChI=1S/C16H16ClF2N/c1-11(20-17)8-16(12-4-2-6-14(18)9-12)13-5-3-7-15(19)10-13/h2-7,9-11,16,20H,8H2,1H3/t11-/m0/s1
InChIKeyWHRNQWRSDZOKET-NSHDSACASA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(3-fluorophenyl)pentan-3-amine
CID 22708360
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylpentan-2-amine
CID 81364871
N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine
CID 154525858
4-(3-fluorophenyl)pentan-2-amine
CID 64719405
N-[1-(3-fluorophenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43098837
N-ethyl-4,4-bis(3-fluorophenyl)-3-methylbutan-2-amine
CID 20642773
(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
2-chloro-1-(3-fluorophenyl)-N,N-dimethylethanamine
CID 116907486
3-fluoro-N-[2-(1-phenylethoxy)ethyl]aniline
CID 55088099
(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251
2-(3-fluorophenyl)-4-methyl-N-propan-2-ylpentan-1-amine
CID 79440674

Frequently Asked Questions

What is the IUPAC name of (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine?
The IUPAC name of (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine (CID 89334160) is (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine.
What is the SMILES notation for (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine?
The canonical SMILES for (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine is C[C@@H](CC(c1cccc(F)c1)c1cccc(F)c1)NCl.
What is the InChIKey of (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine?
The InChIKey is WHRNQWRSDZOKET-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClF2N/c1-11(20-17)8-16(12-4-2-6-14(18)9-12)13-5-3-7-15(19)10-13/h2-7,9-11,16,20H,8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine?
(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine has a molecular weight of 295.76 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine is sourced from PubChem (CID 89334160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).