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

C12H14F6N2 — CID 171210222

IUPAC(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCC[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H14F6N2/c13-11(14,15)7-3-4-8(10(20)2-1-5-19)9(6-7)12(16,17)18/h3-4,6,10H,1-2,5,19-20H2/t10-/m1/s1
InChIKeyWCJOQNMCVIGRGC-SNVBAGLBSA-N
MW300.25 g/mol
LogP3.46
Rot. Bonds4

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

(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine (PubChem CID 171210222) has the molecular formula C12H14F6N2 and a molecular weight of 300.25 g/mol. Its IUPAC name is (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
PubChem CID171210222
Molecular FormulaC12H14F6N2
Molecular Weight300.25 g/mol
Exact Mass300.11
IUPAC Name(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCC[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H14F6N2/c13-11(14,15)7-3-4-8(10(20)2-1-5-19)9(6-7)12(16,17)18/h3-4,6,10H,1-2,5,19-20H2/t10-/m1/s1
InChIKeyWCJOQNMCVIGRGC-SNVBAGLBSA-N
XLogP3.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171227093
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171210217
(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-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512665

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine?
The IUPAC name of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine (CID 171210222) is (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine.
What is the SMILES notation for (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine?
The canonical SMILES for (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine is NCCC[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine?
The InChIKey is WCJOQNMCVIGRGC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F6N2/c13-11(14,15)7-3-4-8(10(20)2-1-5-19)9(6-7)12(16,17)18/h3-4,6,10H,1-2,5,19-20H2/t10-/m1/s1.
What are the key properties of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine?
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine has a molecular weight of 300.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine is sourced from PubChem (CID 171210222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).