(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

C12H15ClF3N — CID 171234933

IUPAC(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15ClF3N/c1-7(2)3-11(17)8-4-9(12(14,15)16)6-10(13)5-8/h4-7,11H,3,17H2,1-2H3/t11-/m0/s1
InChIKeyDZHXDWWGRCHTTG-NSHDSACASA-N
MW265.71 g/mol
LogP4.40
Rot. Bonds3

About (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (PubChem CID 171234933) has the molecular formula C12H15ClF3N and a molecular weight of 265.71 g/mol. Its IUPAC name is (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
PubChem CID171234933
Molecular FormulaC12H15ClF3N
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC Name(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15ClF3N/c1-7(2)3-11(17)8-4-9(12(14,15)16)6-10(13)5-8/h4-7,11H,3,17H2,1-2H3/t11-/m0/s1
InChIKeyDZHXDWWGRCHTTG-NSHDSACASA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171234961
(1R)-1-(3,5-dichlorophenyl)-3-methylbutan-1-amine
CID 130902077
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514954
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 170896665
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171215302
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171234941
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
1-[(2R)-butan-2-yl]-3-chloro-5-(trifluoromethyl)benzene
CID 118120315
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271401
3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 117107346

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (CID 171234933) is (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is CC(C)C[C@H](N)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is DZHXDWWGRCHTTG-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClF3N/c1-7(2)3-11(17)8-4-9(12(14,15)16)6-10(13)5-8/h4-7,11H,3,17H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 265.71 g/mol, XLogP of 4.40, 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-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 171234933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).