(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride

C12H15ClF6N2 — CID 171208823

IUPAC(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H14F6N2.ClH/c13-11(14,15)7-3-4-9(12(16,17)18)8(6-7)10(20)2-1-5-19;/h3-4,6,10H,1-2,5,19-20H2;1H/t10-;/m1./s1
InChIKeyNSGJDWIEYAIBJT-HNCPQSOCSA-N
MW336.71 g/mol
LogP3.88
Rot. Bonds4

About (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride

(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride (PubChem CID 171208823) has the molecular formula C12H15ClF6N2 and a molecular weight of 336.71 g/mol. Its IUPAC name is (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
PubChem CID171208823
Molecular FormulaC12H15ClF6N2
Molecular Weight336.71 g/mol
Exact Mass336.08
IUPAC Name(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H14F6N2.ClH/c13-11(14,15)7-3-4-9(12(16,17)18)8(6-7)10(20)2-1-5-19;/h3-4,6,10H,1-2,5,19-20H2;1H/t10-;/m1./s1
InChIKeyNSGJDWIEYAIBJT-HNCPQSOCSA-N
XLogP3.88
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520
(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171228670
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171227093
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride (CID 171208823) is (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride is Cl.NCCC[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
The InChIKey is NSGJDWIEYAIBJT-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14F6N2.ClH/c13-11(14,15)7-3-4-9(12(16,17)18)8(6-7)10(20)2-1-5-19;/h3-4,6,10H,1-2,5,19-20H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride?
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride has a molecular weight of 336.71 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171208823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).