(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine

C10H10ClF4N — CID 171228901

IUPAC(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1cccc(Cl)c1F
InChIInChI=1S/C10H10ClF4N/c11-7-3-1-2-6(9(7)12)8(16)4-5-10(13,14)15/h1-3,8H,4-5,16H2/t8-/m0/s1
InChIKeyVJHXJTABXGWRNX-QMMMGPOBSA-N
MW255.64 g/mol
LogP3.82
Rot. Bonds3

About (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine

(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 171228901) has the molecular formula C10H10ClF4N and a molecular weight of 255.64 g/mol. Its IUPAC name is (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
PubChem CID171228901
Molecular FormulaC10H10ClF4N
Molecular Weight255.64 g/mol
Exact Mass255.04
IUPAC Name(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1cccc(Cl)c1F
InChIInChI=1S/C10H10ClF4N/c11-7-3-1-2-6(9(7)12)8(16)4-5-10(13,14)15/h1-3,8H,4-5,16H2/t8-/m0/s1
InChIKeyVJHXJTABXGWRNX-QMMMGPOBSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678
(1S)-1-(3-chloro-2-fluorophenyl)-3-fluoropropan-1-amine
CID 131258362
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol
CID 171204748
(1R)-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171204140
(1R)-1-(3-chloro-2-fluorophenyl)butane-1,4-diamine
CID 171209299
(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171228917
1-(3-chloro-2-fluorophenyl)pentan-1-amine
CID 64713451
(1R)-1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171203694
1-(3-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)ethanamine
CID 64713656
(1R)-1-(3-chloro-2-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171209326
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine (CID 171228901) is (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine is N[C@@H](CCC(F)(F)F)c1cccc(Cl)c1F.
What is the InChIKey of (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is VJHXJTABXGWRNX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10ClF4N/c11-7-3-1-2-6(9(7)12)8(16)4-5-10(13,14)15/h1-3,8H,4-5,16H2/t8-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 255.64 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 171228901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).