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

C9H10Cl2F4N2 — CID 171209181

IUPAC(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NC[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C9H9ClF4N2.ClH/c10-6-2-4(9(12,13)14)1-5(8(6)11)7(16)3-15;/h1-2,7H,3,15-16H2;1H/t7-;/m1./s1
InChIKeyOEBFLNCHOXRGEE-OGFXRTJISA-N
MW293.09 g/mol
LogP2.88
Rot. Bonds2

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

(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride (PubChem CID 171209181) has the molecular formula C9H10Cl2F4N2 and a molecular weight of 293.09 g/mol. Its IUPAC name is (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
PubChem CID171209181
Molecular FormulaC9H10Cl2F4N2
Molecular Weight293.09 g/mol
Exact Mass292.02
IUPAC Name(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NC[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C9H9ClF4N2.ClH/c10-6-2-4(9(12,13)14)1-5(8(6)11)7(16)3-15;/h1-2,7H,3,15-16H2;1H/t7-;/m1./s1
InChIKeyOEBFLNCHOXRGEE-OGFXRTJISA-N
XLogP2.88
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171209187
(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
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171228785
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 77131124
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171263890
(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269583
(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171242729

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride (CID 171209181) is (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride is Cl.NC[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is OEBFLNCHOXRGEE-OGFXRTJISA-N. The full InChI is InChI=1S/C9H9ClF4N2.ClH/c10-6-2-4(9(12,13)14)1-5(8(6)11)7(16)3-15;/h1-2,7H,3,15-16H2;1H/t7-;/m1./s1.
What are the key properties of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride?
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 293.09 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 171209181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).