(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine

C12H16F4N2 — CID 171226925

IUPAC(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H16F4N2/c13-10-7-8(12(14,15)16)4-5-9(10)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m0/s1
InChIKeyNSIWBCFMZIRTRU-NSHDSACASA-N
MW264.27 g/mol
LogP2.97
Rot. Bonds5

About (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine

(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine (PubChem CID 171226925) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
PubChem CID171226925
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H16F4N2/c13-10-7-8(12(14,15)16)4-5-9(10)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m0/s1
InChIKeyNSIWBCFMZIRTRU-NSHDSACASA-N
XLogP2.97
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.97
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

(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(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
(1R)-1-(2,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171199026
(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine
CID 171222468
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
(1R)-3,3-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313739
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine (CID 171226925) is (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine is NCCCC[C@H](N)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The InChIKey is NSIWBCFMZIRTRU-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F4N2/c13-10-7-8(12(14,15)16)4-5-9(10)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine has a molecular weight of 264.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171226925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).