(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine

C11H14F4N2 — CID 171209518

IUPAC(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCC[C@@H](N)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H14F4N2/c12-9-4-3-7(11(13,14)15)6-8(9)10(17)2-1-5-16/h3-4,6,10H,1-2,5,16-17H2/t10-/m1/s1
InChIKeyUJCRYNSYRLWPLI-SNVBAGLBSA-N
MW250.24 g/mol
LogP2.58
Rot. Bonds4

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

(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine (PubChem CID 171209518) has the molecular formula C11H14F4N2 and a molecular weight of 250.24 g/mol. Its IUPAC name is (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
PubChem CID171209518
Molecular FormulaC11H14F4N2
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCC[C@@H](N)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H14F4N2/c12-9-4-3-7(11(13,14)15)6-8(9)10(17)2-1-5-16/h3-4,6,10H,1-2,5,16-17H2/t10-/m1/s1
InChIKeyUJCRYNSYRLWPLI-SNVBAGLBSA-N
XLogP2.58
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229157
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171209536
1-(5-chloro-2-fluorophenyl)butane-1,4-diamine
CID 116933749
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
1-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016459
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine?
The IUPAC name of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine (CID 171209518) is (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine.
What is the SMILES notation for (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine?
The canonical SMILES for (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine is NCCC[C@@H](N)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine?
The InChIKey is UJCRYNSYRLWPLI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14F4N2/c12-9-4-3-7(11(13,14)15)6-8(9)10(17)2-1-5-16/h3-4,6,10H,1-2,5,16-17H2/t10-/m1/s1.
What are the key properties of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine?
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine has a molecular weight of 250.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine is sourced from PubChem (CID 171209518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).