4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine

C12H18F2N2 — CID 172698488

IUPAC4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(C2CCC(F)(F)CC2)C=C1
InChIInChI=1S/C12H18F2N2/c13-12(14)7-1-9(2-8-12)11(16)5-3-10(15)4-6-11/h3-5,9H,1-2,6-8,15-16H2
InChIKeyCQHXGRVQARMXQE-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.31
Rot. Bonds1

About 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine

4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 172698488) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID172698488
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(C2CCC(F)(F)CC2)C=C1
InChIInChI=1S/C12H18F2N2/c13-12(14)7-1-9(2-8-12)11(16)5-3-10(15)4-6-11/h3-5,9H,1-2,6-8,15-16H2
InChIKeyCQHXGRVQARMXQE-UHFFFAOYSA-N
XLogP2.31
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine (CID 172698488) is 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(C2CCC(F)(F)CC2)C=C1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is CQHXGRVQARMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c13-12(14)7-1-9(2-8-12)11(16)5-3-10(15)4-6-11/h3-5,9H,1-2,6-8,15-16H2.
What are the key properties of 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine?
4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 172698488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).