2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine

C18H33F2N — CID 142172211

IUPAC2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine
SMILESCCCNCC(C)C1CCC(C2CCC(F)C(F)C2)CC1
InChIInChI=1S/C18H33F2N/c1-3-10-21-12-13(2)14-4-6-15(7-5-14)16-8-9-17(19)18(20)11-16/h13-18,21H,3-12H2,1-2H3
InChIKeyDSVPESAWWHPOMF-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.90
Rot. Bonds6

About 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine

2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine (PubChem CID 142172211) has the molecular formula C18H33F2N and a molecular weight of 301.47 g/mol. Its IUPAC name is 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine
PubChem CID142172211
Molecular FormulaC18H33F2N
Molecular Weight301.47 g/mol
Exact Mass301.26
IUPAC Name2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine
SMILESCCCNCC(C)C1CCC(C2CCC(F)C(F)C2)CC1
InChIInChI=1S/C18H33F2N/c1-3-10-21-12-13(2)14-4-6-15(7-5-14)16-8-9-17(19)18(20)11-16/h13-18,21H,3-12H2,1-2H3
InChIKeyDSVPESAWWHPOMF-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dicyclopropylethyl)propan-1-amine
CID 19374902
N-(2-cyclopropylpropyl)-3-methylbutan-1-amine
CID 115592627
2-cyclopropyl-N-(2-ethylsulfonylethyl)propan-1-amine
CID 115663153
2-cyclopropyl-4-methyl-N-propylpentan-1-amine
CID 104819242
N-(2-cyclopropylpropyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 115592687
2-(3,4-difluorocyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142971586
2-cyclopropyl-N-(3-methylsulfanylpropyl)propan-1-amine
CID 115592628
1-cyclopentyl-3-(4-heptan-2-ylcyclohexyl)cyclohexane
CID 163605877
2-cyclopropyl-N-(cyclopropylmethyl)propan-1-amine
CID 78921560
2-cyclopentyl-3,3-dimethyl-N-propylbutan-1-amine
CID 83139413
2-methyl-3-(4-methylcyclohexyl)-N-propylpropan-1-amine
CID 64776338
4-cyclopropyl-N-propylpentan-2-amine
CID 64721662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine?
The IUPAC name of 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine (CID 142172211) is 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine.
What is the SMILES notation for 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine?
The canonical SMILES for 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine is CCCNCC(C)C1CCC(C2CCC(F)C(F)C2)CC1.
What is the InChIKey of 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine?
The InChIKey is DSVPESAWWHPOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2N/c1-3-10-21-12-13(2)14-4-6-15(7-5-14)16-8-9-17(19)18(20)11-16/h13-18,21H,3-12H2,1-2H3.
What are the key properties of 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine?
2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine has a molecular weight of 301.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorocyclohexyl)cyclohexyl]-N-propylpropan-1-amine is sourced from PubChem (CID 142172211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).