(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride

C11H15Cl2F3N2 — CID 171227093

IUPAC(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H14ClF3N2.ClH/c12-7-3-4-8(10(17)2-1-5-16)9(6-7)11(13,14)15;/h3-4,6,10H,1-2,5,16-17H2;1H/t10-;/m0./s1
InChIKeySGRLLBLXSJEBGZ-PPHPATTJSA-N
MW303.16 g/mol
LogP3.52
Rot. Bonds4

About (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride

(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride (PubChem CID 171227093) has the molecular formula C11H15Cl2F3N2 and a molecular weight of 303.16 g/mol. Its IUPAC name is (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
PubChem CID171227093
Molecular FormulaC11H15Cl2F3N2
Molecular Weight303.16 g/mol
Exact Mass302.06
IUPAC Name(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H14ClF3N2.ClH/c12-7-3-4-8(10(17)2-1-5-16)9(6-7)11(13,14)15;/h3-4,6,10H,1-2,5,16-17H2;1H/t10-;/m0./s1
InChIKeySGRLLBLXSJEBGZ-PPHPATTJSA-N
XLogP3.52
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207522
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine
CID 171227133
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242193
1-(5-chloro-2-fluorophenyl)butane-1,4-diamine
CID 116933749
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 171242192
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131543112

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride (CID 171227093) is (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
The InChIKey is SGRLLBLXSJEBGZ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14ClF3N2.ClH/c12-7-3-4-8(10(17)2-1-5-16)9(6-7)11(13,14)15;/h3-4,6,10H,1-2,5,16-17H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride has a molecular weight of 303.16 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171227093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).