1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine

C10H18ClF2N — CID 65029856

IUPAC1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCC(F)F)CC1
InChIInChI=1S/C10H18ClF2N/c1-8-2-4-10(7-11,5-3-8)14-6-9(12)13/h8-9,14H,2-7H2,1H3
InChIKeyBCLWPTCEUQIWOG-UHFFFAOYSA-N
MW225.71 g/mol
LogP3.03
Rot. Bonds4

About 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine

1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine (PubChem CID 65029856) has the molecular formula C10H18ClF2N and a molecular weight of 225.71 g/mol. Its IUPAC name is 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine
PubChem CID65029856
Molecular FormulaC10H18ClF2N
Molecular Weight225.71 g/mol
Exact Mass225.11
IUPAC Name1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCC(F)F)CC1
InChIInChI=1S/C10H18ClF2N/c1-8-2-4-10(7-11,5-3-8)14-6-9(12)13/h8-9,14H,2-7H2,1H3
InChIKeyBCLWPTCEUQIWOG-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine?
The IUPAC name of 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine (CID 65029856) is 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine is CC1CCC(CCl)(NCC(F)F)CC1.
What is the InChIKey of 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine?
The InChIKey is BCLWPTCEUQIWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF2N/c1-8-2-4-10(7-11,5-3-8)14-6-9(12)13/h8-9,14H,2-7H2,1H3.
What are the key properties of 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine?
1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine has a molecular weight of 225.71 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-N-(2,2-difluoroethyl)-4-methylcyclohexan-1-amine is sourced from PubChem (CID 65029856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).