(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride

C12H16Cl2F4N2 — CID 171209187

IUPAC(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C12H15ClF4N2.ClH/c13-9-6-7(12(15,16)17)5-8(11(9)14)10(19)3-1-2-4-18;/h5-6,10H,1-4,18-19H2;1H/t10-;/m1./s1
InChIKeyPKSVPNYUYLLZKW-HNCPQSOCSA-N
MW335.17 g/mol
LogP4.05
Rot. Bonds5

About (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride

(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride (PubChem CID 171209187) has the molecular formula C12H16Cl2F4N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
PubChem CID171209187
Molecular FormulaC12H16Cl2F4N2
Molecular Weight335.17 g/mol
Exact Mass334.06
IUPAC Name(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C12H15ClF4N2.ClH/c13-9-6-7(12(15,16)17)5-8(11(9)14)10(19)3-1-2-4-18;/h5-6,10H,1-4,18-19H2;1H/t10-;/m1./s1
InChIKeyPKSVPNYUYLLZKW-HNCPQSOCSA-N
XLogP4.05
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171228785
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(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]butane-1,4-diamine;hydrochloride
CID 171209572
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269583
(1R)-1-(3-chloro-2-fluorophenyl)butane-1,4-diamine
CID 171209299

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride (CID 171209187) is (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is PKSVPNYUYLLZKW-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15ClF4N2.ClH/c13-9-6-7(12(15,16)17)5-8(11(9)14)10(19)3-1-2-4-18;/h5-6,10H,1-4,18-19H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 335.17 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171209187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).