(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine

C11H13ClF3N — CID 171227154

IUPAC(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N/c1-2-4-9(16)10-7(11(13,14)15)5-3-6-8(10)12/h3,5-6,9H,2,4,16H2,1H3/t9-/m0/s1
InChIKeyKAMZEBZQTFZIAE-VIFPVBQESA-N
MW251.68 g/mol
LogP4.16
Rot. Bonds3

About (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine

(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 171227154) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID171227154
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N/c1-2-4-9(16)10-7(11(13,14)15)5-3-6-8(10)12/h3,5-6,9H,2,4,16H2,1H3/t9-/m0/s1
InChIKeyKAMZEBZQTFZIAE-VIFPVBQESA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207579
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
CID 171227171
1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755
(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride
CID 171217430
(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
CID 131080985
2-[(2R)-butan-2-yl]-1-chloro-3-(trifluoromethyl)benzene
CID 131992955
2-[2-chloro-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117347970
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline
CID 43121811
1-(2,6-dichlorophenyl)heptan-1-amine
CID 115833237
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine (CID 171227154) is (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine is CCC[C@H](N)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is KAMZEBZQTFZIAE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-2-4-9(16)10-7(11(13,14)15)5-3-6-8(10)12/h3,5-6,9H,2,4,16H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine?
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 251.68 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 171227154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).