(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine

C11H15F3N2 — CID 171205092

IUPAC(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
SMILESNCCCC[C@@H](N)c1c(F)ccc(F)c1F
InChIInChI=1S/C11H15F3N2/c12-7-4-5-8(13)11(14)10(7)9(16)3-1-2-6-15/h4-5,9H,1-3,6,15-16H2/t9-/m1/s1
InChIKeyNSAHALGRALHWJJ-SECBINFHSA-N
MW232.25 g/mol
LogP2.23
Rot. Bonds5

About (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine

(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine (PubChem CID 171205092) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
PubChem CID171205092
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
SMILESNCCCC[C@@H](N)c1c(F)ccc(F)c1F
InChIInChI=1S/C11H15F3N2/c12-7-4-5-8(13)11(14)10(7)9(16)3-1-2-6-15/h4-5,9H,1-3,6,15-16H2/t9-/m1/s1
InChIKeyNSAHALGRALHWJJ-SECBINFHSA-N
XLogP2.23
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205100
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine
CID 171215718
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171235352
(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
1-(6-amino-2,3-difluorophenyl)ethane-1,2-diamine
CID 55274919
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine?
The IUPAC name of (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine (CID 171205092) is (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine.
What is the SMILES notation for (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine?
The canonical SMILES for (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine is NCCCC[C@@H](N)c1c(F)ccc(F)c1F.
What is the InChIKey of (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine?
The InChIKey is NSAHALGRALHWJJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H15F3N2/c12-7-4-5-8(13)11(14)10(7)9(16)3-1-2-6-15/h4-5,9H,1-3,6,15-16H2/t9-/m1/s1.
What are the key properties of (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine?
(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine has a molecular weight of 232.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine is sourced from PubChem (CID 171205092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).