N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine

C18H33F2N — CID 105154530

IUPACN-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(F)(F)CC1)C1CCC(C)C(C)C1
InChIInChI=1S/C18H33F2N/c1-4-11-21-17(15-7-9-18(19,20)10-8-15)16-6-5-13(2)14(3)12-16/h13-17,21H,4-12H2,1-3H3
InChIKeyCNVDXEOPJHUZPJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP5.25
Rot. Bonds5

About N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine

N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine (PubChem CID 105154530) has the molecular formula C18H33F2N and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
PubChem CID105154530
Molecular FormulaC18H33F2N
Molecular Weight301.46 g/mol
Exact Mass301.26
IUPAC NameN-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(F)(F)CC1)C1CCC(C)C(C)C1
InChIInChI=1S/C18H33F2N/c1-4-11-21-17(15-7-9-18(19,20)10-8-15)16-6-5-13(2)14(3)12-16/h13-17,21H,4-12H2,1-3H3
InChIKeyCNVDXEOPJHUZPJ-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine (CID 105154530) is N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine is CCCNC(C1CCC(F)(F)CC1)C1CCC(C)C(C)C1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is CNVDXEOPJHUZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2N/c1-4-11-21-17(15-7-9-18(19,20)10-8-15)16-6-5-13(2)14(3)12-16/h13-17,21H,4-12H2,1-3H3.
What are the key properties of N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine?
N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 105154530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).