3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine

C19H35F2N — CID 142172240

IUPAC3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine
SMILESCCCNCCC(C)C1CCC(C2CCC(F)C(F)C2)CC1
InChIInChI=1S/C19H35F2N/c1-3-11-22-12-10-14(2)15-4-6-16(7-5-15)17-8-9-18(20)19(21)13-17/h14-19,22H,3-13H2,1-2H3
InChIKeyCTJDZIOBKFCZCE-UHFFFAOYSA-N
MW315.49 g/mol
LogP5.29
Rot. Bonds7

About 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine

3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine (PubChem CID 142172240) has the molecular formula C19H35F2N and a molecular weight of 315.49 g/mol. Its IUPAC name is 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine
PubChem CID142172240
Molecular FormulaC19H35F2N
Molecular Weight315.49 g/mol
Exact Mass315.27
IUPAC Name3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine
SMILESCCCNCCC(C)C1CCC(C2CCC(F)C(F)C2)CC1
InChIInChI=1S/C19H35F2N/c1-3-11-22-12-10-14(2)15-4-6-16(7-5-15)17-8-9-18(20)19(21)13-17/h14-19,22H,3-13H2,1-2H3
InChIKeyCTJDZIOBKFCZCE-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine?
The IUPAC name of 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine (CID 142172240) is 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine.
What is the SMILES notation for 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine?
The canonical SMILES for 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine is CCCNCCC(C)C1CCC(C2CCC(F)C(F)C2)CC1.
What is the InChIKey of 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine?
The InChIKey is CTJDZIOBKFCZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F2N/c1-3-11-22-12-10-14(2)15-4-6-16(7-5-15)17-8-9-18(20)19(21)13-17/h14-19,22H,3-13H2,1-2H3.
What are the key properties of 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine?
3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine has a molecular weight of 315.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylbutan-1-amine is sourced from PubChem (CID 142172240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).