N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine

C17H25ClFN — CID 102858764

IUPACN-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cccc(Cl)c2F)CCCCC1
InChIInChI=1S/C17H25ClFN/c1-2-11-20-13-17(9-4-3-5-10-17)12-14-7-6-8-15(18)16(14)19/h6-8,20H,2-5,9-13H2,1H3
InChIKeyXMNNEQANQOYEDW-UHFFFAOYSA-N
MW297.84 g/mol
LogP4.97
Rot. Bonds6

About N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine

N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine (PubChem CID 102858764) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
PubChem CID102858764
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cccc(Cl)c2F)CCCCC1
InChIInChI=1S/C17H25ClFN/c1-2-11-20-13-17(9-4-3-5-10-17)12-14-7-6-8-15(18)16(14)19/h6-8,20H,2-5,9-13H2,1H3
InChIKeyXMNNEQANQOYEDW-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 102858970
1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 102858759
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-fluorobenzene
CID 102863764
[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methanol
CID 102863614
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 102859001
[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 102858966
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
N-[[1-(naphthalen-1-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 63509405
N-[[1-[(2,3-difluorophenyl)methyl]cyclohexyl]methyl]ethanamine
CID 55106547
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-2-amine
CID 102859004
N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 106869506
N-[[1-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 105374909

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine (CID 102858764) is N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine is CCCNCC1(Cc2cccc(Cl)c2F)CCCCC1.
What is the InChIKey of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The InChIKey is XMNNEQANQOYEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-2-11-20-13-17(9-4-3-5-10-17)12-14-7-6-8-15(18)16(14)19/h6-8,20H,2-5,9-13H2,1H3.
What are the key properties of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine has a molecular weight of 297.84 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 102858764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).