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

C13H16Cl2FN — CID 107887426

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine
SMILESFc1cc(CNC2(CCl)CCCC2)ccc1Cl
InChIInChI=1S/C13H16Cl2FN/c14-9-13(5-1-2-6-13)17-8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,1-2,5-6,8-9H2
InChIKeyDOVPWPGJCJVHIF-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.12
Rot. Bonds4

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

N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine (PubChem CID 107887426) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine
PubChem CID107887426
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine
SMILESFc1cc(CNC2(CCl)CCCC2)ccc1Cl
InChIInChI=1S/C13H16Cl2FN/c14-9-13(5-1-2-6-13)17-8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,1-2,5-6,8-9H2
InChIKeyDOVPWPGJCJVHIF-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.12
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

N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine
CID 107887602
1-(chloromethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopentan-1-amine
CID 65025996
N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine
CID 65024824
[1-[(3-fluoro-4-methylphenyl)methylamino]cyclopentyl]methanol
CID 63645721
1-(chloromethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclopentan-1-amine
CID 106869831
1-(chloromethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-amine
CID 65025042
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-ol
CID 107883416
1-(chloromethyl)-N-(thiophen-3-ylmethyl)cyclopentan-1-amine
CID 65025594
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405
N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861962
[1-[(4-chloro-3-fluorophenyl)methyl]cyclopentyl]methanol
CID 107894887
[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol
CID 115909414

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine (CID 107887426) is N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine is Fc1cc(CNC2(CCl)CCCC2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine?
The InChIKey is DOVPWPGJCJVHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c14-9-13(5-1-2-6-13)17-8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,1-2,5-6,8-9H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine has a molecular weight of 276.18 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclopentan-1-amine is sourced from PubChem (CID 107887426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).