N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine

C15H20Cl2FN — CID 65030414

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(CCl)(NCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H20Cl2FN/c1-11-3-2-6-15(8-11,10-16)19-9-12-4-5-13(18)7-14(12)17/h4-5,7,11,19H,2-3,6,8-10H2,1H3
InChIKeySQJRAMWVFWZNMJ-UHFFFAOYSA-N
MW304.24 g/mol
LogP4.76
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine (PubChem CID 65030414) has the molecular formula C15H20Cl2FN and a molecular weight of 304.24 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
PubChem CID65030414
Molecular FormulaC15H20Cl2FN
Molecular Weight304.24 g/mol
Exact Mass303.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(CCl)(NCc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H20Cl2FN/c1-11-3-2-6-15(8-11,10-16)19-9-12-4-5-13(18)7-14(12)17/h4-5,7,11,19H,2-3,6,8-10H2,1H3
InChIKeySQJRAMWVFWZNMJ-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 65029735
[1-[(2-bromo-4-fluorophenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62553023
1-(chloromethyl)-N-[(2,4-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 65030140
1-(chloromethyl)-N-[(4-ethylphenyl)methyl]-3-methylcyclohexan-1-amine
CID 65029964
1-(chloromethyl)-N-[(4-fluoro-2-methylphenyl)methyl]cyclopentan-1-amine
CID 114349116
1-[(2-chloro-4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65080210
1-(chloromethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclopentan-1-amine
CID 106869831
N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030016
N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030020
[1-[(2,5-dichlorophenyl)methylamino]-3-methylcyclohexyl]methanol
CID 65316349
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,5-difluorobenzenesulfonamide
CID 65032875
1-[(2-chloro-5-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 102617497

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine (CID 65030414) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine is CC1CCCC(CCl)(NCc2ccc(F)cc2Cl)C1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The InChIKey is SQJRAMWVFWZNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2FN/c1-11-3-2-6-15(8-11,10-16)19-9-12-4-5-13(18)7-14(12)17/h4-5,7,11,19H,2-3,6,8-10H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine has a molecular weight of 304.24 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine is sourced from PubChem (CID 65030414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).