(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride

C13H17Cl2F4N — CID 171228785

IUPAC(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl
InChIInChI=1S/C13H16ClF4N.ClH/c1-2-3-4-5-11(19)9-6-8(13(16,17)18)7-10(14)12(9)15;/h6-7,11H,2-5,19H2,1H3;1H/t11-;/m0./s1
InChIKeyMJLGTNJFRLTAHA-MERQFXBCSA-N
MW334.18 g/mol
LogP5.50
Rot. Bonds5

About (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride

(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride (PubChem CID 171228785) has the molecular formula C13H17Cl2F4N and a molecular weight of 334.18 g/mol. Its IUPAC name is (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
PubChem CID171228785
Molecular FormulaC13H17Cl2F4N
Molecular Weight334.18 g/mol
Exact Mass333.07
IUPAC Name(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl
InChIInChI=1S/C13H16ClF4N.ClH/c1-2-3-4-5-11(19)9-6-8(13(16,17)18)7-10(14)12(9)15;/h6-7,11H,2-5,19H2,1H3;1H/t11-;/m0./s1
InChIKeyMJLGTNJFRLTAHA-MERQFXBCSA-N
XLogP5.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.18
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171209187
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269583
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313164
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171263890
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
1-(3-chloro-2-fluorophenyl)pentan-1-amine
CID 64713451

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride (CID 171228785) is (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl.
What is the InChIKey of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride?
The InChIKey is MJLGTNJFRLTAHA-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16ClF4N.ClH/c1-2-3-4-5-11(19)9-6-8(13(16,17)18)7-10(14)12(9)15;/h6-7,11H,2-5,19H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride?
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride has a molecular weight of 334.18 g/mol, XLogP of 5.50, 5 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-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride is sourced from PubChem (CID 171228785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).