N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine

C14H18BrClFN — CID 65024824

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine
SMILESFc1cc(Br)ccc1CNC1(CCl)CCCCC1
InChIInChI=1S/C14H18BrClFN/c15-12-5-4-11(13(17)8-12)9-18-14(10-16)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9-10H2
InChIKeyCEKDESOBFWGLBI-UHFFFAOYSA-N
MW334.66 g/mol
LogP4.62
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine

N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine (PubChem CID 65024824) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine
PubChem CID65024824
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine
SMILESFc1cc(Br)ccc1CNC1(CCl)CCCCC1
InChIInChI=1S/C14H18BrClFN/c15-12-5-4-11(13(17)8-12)9-18-14(10-16)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9-10H2
InChIKeyCEKDESOBFWGLBI-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 54.62
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-[(4-bromo-2-fluorophenyl)methylamino]cyclopentyl]methanol
CID 62522578
[1-[(4-bromo-2-fluorophenyl)methylamino]cyclobutyl]methanol
CID 115733345
N-[(4-bromo-2-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765891
1-(chloromethyl)-N-[(4-fluoro-2-methylphenyl)methyl]cyclopentan-1-amine
CID 114349116
N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine
CID 106299696
1-(chloromethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclopentan-1-amine
CID 106869831
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine
CID 107887426
[1-[(4-bromo-2-chlorophenyl)methylamino]cyclopentyl]methanol
CID 115683768
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
1-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]cyclopentan-1-amine
CID 65025938
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222285

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine (CID 65024824) is N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine is Fc1cc(Br)ccc1CNC1(CCl)CCCCC1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine?
The InChIKey is CEKDESOBFWGLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c15-12-5-4-11(13(17)8-12)9-18-14(10-16)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9-10H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine has a molecular weight of 334.66 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine is sourced from PubChem (CID 65024824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).