3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine

C16H17ClFN — CID 22660905

IUPAC3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine
SMILESFc1ccc(CNCCCc2ccccc2Cl)cc1
InChIInChI=1S/C16H17ClFN/c17-16-6-2-1-4-14(16)5-3-11-19-12-13-7-9-15(18)10-8-13/h1-2,4,6-10,19H,3,5,11-12H2
InChIKeyDOCOZDSEEGCVDV-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.20
Rot. Bonds6

About 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine

3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 22660905) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine
PubChem CID22660905
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine
SMILESFc1ccc(CNCCCc2ccccc2Cl)cc1
InChIInChI=1S/C16H17ClFN/c17-16-6-2-1-4-14(16)5-3-11-19-12-13-7-9-15(18)10-8-13/h1-2,4,6-10,19H,3,5,11-12H2
InChIKeyDOCOZDSEEGCVDV-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.20
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-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
Clobenzorex
CID 735998
n,n-Bis(2-chloro-6-fluorobenzyl)hydroxylamine
CID 2736012
Benzenemethanamine, 2-chloro-N-methyl-
CID 66754
N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)
CID 9705
4-Chloro-N-pentylbenzenemethanamine
CID 2466110
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)--hydrogen chloride (1/2)
CID 9704
N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride
CID 160796
N-(3-Chlorobenzyl)ethanamine
CID 457583
1-((2-Chlorophenyl)methyl)piperazine
CID 580769

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine (CID 22660905) is 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine is Fc1ccc(CNCCCc2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is DOCOZDSEEGCVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c17-16-6-2-1-4-14(16)5-3-11-19-12-13-7-9-15(18)10-8-13/h1-2,4,6-10,19H,3,5,11-12H2.
What are the key properties of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine?
3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 277.77 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 22660905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).