(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine

C11H15F3N2 — CID 171218575

IUPAC(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCC[C@H](N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H15F3N2/c12-11(13,14)9-5-3-8(4-6-9)10(16)2-1-7-15/h3-6,10H,1-2,7,15-16H2/t10-/m0/s1
InChIKeySXJZZCQVKIKXRZ-JTQLQIEISA-N
MW232.25 g/mol
LogP2.44
Rot. Bonds4

About (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine

(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine (PubChem CID 171218575) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
PubChem CID171218575
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCC[C@H](N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H15F3N2/c12-11(13,14)9-5-3-8(4-6-9)10(16)2-1-7-15/h3-6,10H,1-2,7,15-16H2/t10-/m0/s1
InChIKeySXJZZCQVKIKXRZ-JTQLQIEISA-N
XLogP2.44
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
(1R)-2-fluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 130899133
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
3-amino-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-1-ol
CID 170875067
3-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 105142670
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(3S)-3-amino-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-1-ol;hydrochloride
CID 171231171
(1R)-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171199075
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171228235
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine?
The IUPAC name of (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine (CID 171218575) is (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine.
What is the SMILES notation for (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine?
The canonical SMILES for (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine is NCCC[C@H](N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine?
The InChIKey is SXJZZCQVKIKXRZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15F3N2/c12-11(13,14)9-5-3-8(4-6-9)10(16)2-1-7-15/h3-6,10H,1-2,7,15-16H2/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine?
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine has a molecular weight of 232.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine is sourced from PubChem (CID 171218575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).