(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride

C10H14ClF3N2 — CID 171225390

IUPAC(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H13F3N2.ClH/c11-7-4-6(5-8(12)10(7)13)9(15)2-1-3-14;/h4-5,9H,1-3,14-15H2;1H/t9-;/m0./s1
InChIKeyATPKTZOBFSALGU-FVGYRXGTSA-N
MW254.68 g/mol
LogP2.26
Rot. Bonds4

About (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride

(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171225390) has the molecular formula C10H14ClF3N2 and a molecular weight of 254.68 g/mol. Its IUPAC name is (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride
PubChem CID171225390
Molecular FormulaC10H14ClF3N2
Molecular Weight254.68 g/mol
Exact Mass254.08
IUPAC Name(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H13F3N2.ClH/c11-7-4-6(5-8(12)10(7)13)9(15)2-1-3-14;/h4-5,9H,1-3,14-15H2;1H/t9-;/m0./s1
InChIKeyATPKTZOBFSALGU-FVGYRXGTSA-N
XLogP2.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 71758657
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
1-(3,4,5-trifluorophenyl)nonan-1-amine
CID 63417456
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
CID 171225417
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
(1S)-1-(3-bromo-5-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171223503
(1S)-1-(3,5-difluorophenyl)pentane-1,5-diamine
CID 171224073
1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine
CID 63657908
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride (CID 171225390) is (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is ATPKTZOBFSALGU-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13F3N2.ClH/c11-7-4-6(5-8(12)10(7)13)9(15)2-1-3-14;/h4-5,9H,1-3,14-15H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 254.68 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171225390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).