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

C12H16F4N2 — CID 171209520

IUPAC(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@@H](N)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H16F4N2/c13-10-5-4-8(12(14,15)16)7-9(10)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m1/s1
InChIKeyBZJJHLRAAJXOJM-LLVKDONJSA-N
MW264.27 g/mol
LogP2.97
Rot. Bonds5

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

(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine (PubChem CID 171209520) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
PubChem CID171209520
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@@H](N)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H16F4N2/c13-10-5-4-8(12(14,15)16)7-9(10)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m1/s1
InChIKeyBZJJHLRAAJXOJM-LLVKDONJSA-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]butane-1,4-diamine
CID 171209518
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229157
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171209536
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
(1S)-1-(2-fluoro-5-iodophenyl)pentane-1,5-diamine
CID 171235810
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The IUPAC name of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine (CID 171209520) is (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine is NCCCC[C@@H](N)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The InChIKey is BZJJHLRAAJXOJM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16F4N2/c13-10-5-4-8(12(14,15)16)7-9(10)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m1/s1.
What are the key properties of (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
(1R)-1-[2-fluoro-5-(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 (1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171209520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).