1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine

C13H19FN2 — CID 79458310

IUPAC1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine
SMILESCc1c(F)cccc1NC1CCCC(N)C1
InChIInChI=1S/C13H19FN2/c1-9-12(14)6-3-7-13(9)16-11-5-2-4-10(15)8-11/h3,6-7,10-11,16H,2,4-5,8,15H2,1H3
InChIKeySJTATCVTBKOYAR-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.82
Rot. Bonds2

About 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine

1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine (PubChem CID 79458310) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine
PubChem CID79458310
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine
SMILESCc1c(F)cccc1NC1CCCC(N)C1
InChIInChI=1S/C13H19FN2/c1-9-12(14)6-3-7-13(9)16-11-5-2-4-10(15)8-11/h3,6-7,10-11,16H,2,4-5,8,15H2,1H3
InChIKeySJTATCVTBKOYAR-UHFFFAOYSA-N
XLogP2.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine (CID 79458310) is 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine is Cc1c(F)cccc1NC1CCCC(N)C1.
What is the InChIKey of 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine?
The InChIKey is SJTATCVTBKOYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-9-12(14)6-3-7-13(9)16-11-5-2-4-10(15)8-11/h3,6-7,10-11,16H,2,4-5,8,15H2,1H3.
What are the key properties of 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine?
1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine has a molecular weight of 222.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79458310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).