1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine

C12H16ClFN2 — CID 79459416

IUPAC1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H16ClFN2/c13-8-4-5-11(14)12(6-8)16-10-3-1-2-9(15)7-10/h4-6,9-10,16H,1-3,7,15H2
InChIKeySQCCBCIUBAKWHW-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.16
Rot. Bonds2

About 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine

1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine (PubChem CID 79459416) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
PubChem CID79459416
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H16ClFN2/c13-8-4-5-11(14)12(6-8)16-10-3-1-2-9(15)7-10/h4-6,9-10,16H,1-3,7,15H2
InChIKeySQCCBCIUBAKWHW-UHFFFAOYSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine (CID 79459416) is 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine is NC1CCCC(Nc2cc(Cl)ccc2F)C1.
What is the InChIKey of 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine?
The InChIKey is SQCCBCIUBAKWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c13-8-4-5-11(14)12(6-8)16-10-3-1-2-9(15)7-10/h4-6,9-10,16H,1-3,7,15H2.
What are the key properties of 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine?
1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine has a molecular weight of 242.72 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79459416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).