N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine

C15H20ClF2N — CID 63540066

IUPACN-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine
SMILESCN(c1c(F)cc(CCl)cc1F)C1CCCCCC1
InChIInChI=1S/C15H20ClF2N/c1-19(12-6-4-2-3-5-7-12)15-13(17)8-11(10-16)9-14(15)18/h8-9,12H,2-7,10H2,1H3
InChIKeyAFUFKWDQFUQRHU-UHFFFAOYSA-N
MW287.78 g/mol
LogP4.86
Rot. Bonds3

About N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine

N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine (PubChem CID 63540066) has the molecular formula C15H20ClF2N and a molecular weight of 287.78 g/mol. Its IUPAC name is N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine.

Molecular Properties

Compound NameN-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine
PubChem CID63540066
Molecular FormulaC15H20ClF2N
Molecular Weight287.78 g/mol
Exact Mass287.13
IUPAC NameN-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine
SMILESCN(c1c(F)cc(CCl)cc1F)C1CCCCCC1
InChIInChI=1S/C15H20ClF2N/c1-19(12-6-4-2-3-5-7-12)15-13(17)8-11(10-16)9-14(15)18/h8-9,12H,2-7,10H2,1H3
InChIKeyAFUFKWDQFUQRHU-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
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 N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine?
The IUPAC name of N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine (CID 63540066) is N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine.
What is the SMILES notation for N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine?
The canonical SMILES for N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine is CN(c1c(F)cc(CCl)cc1F)C1CCCCCC1.
What is the InChIKey of N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine?
The InChIKey is AFUFKWDQFUQRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N/c1-19(12-6-4-2-3-5-7-12)15-13(17)8-11(10-16)9-14(15)18/h8-9,12H,2-7,10H2,1H3.
What are the key properties of N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine?
N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine has a molecular weight of 287.78 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine is sourced from PubChem (CID 63540066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).