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

C11H13ClF3N — CID 117107346

IUPAC3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
SMILESCC(CCN)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3N/c1-7(2-3-16)8-4-9(11(13,14)15)6-10(12)5-8/h4-7H,2-3,16H2,1H3
InChIKeyDZTGWNFBNSDYKS-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.81
Rot. Bonds3

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

3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 117107346) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID117107346
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
SMILESCC(CCN)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3N/c1-7(2-3-16)8-4-9(11(13,14)15)6-10(12)5-8/h4-7H,2-3,16H2,1H3
InChIKeyDZTGWNFBNSDYKS-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2R)-butan-2-yl]-3-chloro-5-(trifluoromethyl)benzene
CID 118120315
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171234961
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171234941
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 170896665
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271401
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171234933
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171271413
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514954
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
(3S)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol;hydrochloride
CID 171251476

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine (CID 117107346) is 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine is CC(CCN)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is DZTGWNFBNSDYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-7(2-3-16)8-4-9(11(13,14)15)6-10(12)5-8/h4-7H,2-3,16H2,1H3.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine?
3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 251.68 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117107346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).