1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine

C14H18Cl2FN — CID 106122774

IUPAC1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNCC2CCCC(Cl)C2)cc1Cl
InChIInChI=1S/C14H18Cl2FN/c15-12-3-1-2-10(6-12)8-18-9-11-4-5-14(17)13(16)7-11/h4-5,7,10,12,18H,1-3,6,8-9H2
InChIKeyULJSFOJIYHYATN-UHFFFAOYSA-N
MW290.21 g/mol
LogP4.37
Rot. Bonds4

About 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine

1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine (PubChem CID 106122774) has the molecular formula C14H18Cl2FN and a molecular weight of 290.21 g/mol. Its IUPAC name is 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine
PubChem CID106122774
Molecular FormulaC14H18Cl2FN
Molecular Weight290.21 g/mol
Exact Mass289.08
IUPAC Name1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNCC2CCCC(Cl)C2)cc1Cl
InChIInChI=1S/C14H18Cl2FN/c15-12-3-1-2-10(6-12)8-18-9-11-4-5-14(17)13(16)7-11/h4-5,7,10,12,18H,1-3,6,8-9H2
InChIKeyULJSFOJIYHYATN-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 54.37
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-(3-chlorocyclohexyl)-N-[(3,5-difluorophenyl)methyl]methanamine
CID 114146428
4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol
CID 106122675
1-(3-chlorocyclohexyl)-N-[(4-ethylphenyl)methyl]methanamine
CID 114146431
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
1-(3-chlorocyclohexyl)-N-[(2-chlorophenyl)methyl]methanamine
CID 106122381
3-[[(4-chlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699808
3-[[(3-bromo-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699874
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411830
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
1-(3-chlorocyclopentyl)-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 106121365
2-[(3-chloro-4-fluorophenyl)methylamino]-N-cyclohexylacetamide
CID 62537472
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine (CID 106122774) is 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine is Fc1ccc(CNCC2CCCC(Cl)C2)cc1Cl.
What is the InChIKey of 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine?
The InChIKey is ULJSFOJIYHYATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FN/c15-12-3-1-2-10(6-12)8-18-9-11-4-5-14(17)13(16)7-11/h4-5,7,10,12,18H,1-3,6,8-9H2.
What are the key properties of 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine?
1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine has a molecular weight of 290.21 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorocyclohexyl)-N-[(3-chloro-4-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 106122774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).