(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride

C12H17ClF4N2 — CID 171229067

IUPAC(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H16F4N2.ClH/c13-10-7-8(11(18)3-1-2-6-17)4-5-9(10)12(14,15)16;/h4-5,7,11H,1-3,6,17-18H2;1H/t11-;/m0./s1
InChIKeyXFHXWSZLQRBPJP-MERQFXBCSA-N
MW300.73 g/mol
LogP3.40
Rot. Bonds5

About (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride

(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride (PubChem CID 171229067) has the molecular formula C12H17ClF4N2 and a molecular weight of 300.73 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
PubChem CID171229067
Molecular FormulaC12H17ClF4N2
Molecular Weight300.73 g/mol
Exact Mass300.10
IUPAC Name(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H16F4N2.ClH/c13-10-7-8(11(18)3-1-2-6-17)4-5-9(10)12(14,15)16;/h4-5,7,11H,1-3,6,17-18H2;1H/t11-;/m0./s1
InChIKeyXFHXWSZLQRBPJP-MERQFXBCSA-N
XLogP3.40
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.73
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
(4R)-4-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171209513
4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 107289147
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
(1R)-3,3,3-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine
CID 171209484
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine
CID 107291749
(1R)-2-cyclopropyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171209483
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599
(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 171223924
(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171228670
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxyethanamine
CID 118021265
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride (CID 171229067) is (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@H](N)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is XFHXWSZLQRBPJP-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16F4N2.ClH/c13-10-7-8(11(18)3-1-2-6-17)4-5-9(10)12(14,15)16;/h4-5,7,11H,1-3,6,17-18H2;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride?
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 300.73 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171229067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).