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

C13H19ClFN — CID 106353768

IUPAC1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1ccc(F)cc1
InChIInChI=1S/C13H19ClFN/c1-10(2)13(7-8-14)16-9-11-3-5-12(15)6-4-11/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyXIDIGGBSRULCLX-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.57
Rot. Bonds6

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

1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine (PubChem CID 106353768) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
PubChem CID106353768
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1ccc(F)cc1
InChIInChI=1S/C13H19ClFN/c1-10(2)13(7-8-14)16-9-11-3-5-12(15)6-4-11/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyXIDIGGBSRULCLX-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.57
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

4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
1-chloro-4-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106353872
N-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948
3-[(4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 111469148
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
CID 106353845
N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353947
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353786
1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957862
(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957859
7-[(4-fluorophenyl)methylamino]-4,4,8-trimethylnonanoic acid
CID 54234416
N-(1-chloro-4-methylpentan-3-yl)-5-fluoropyridin-2-amine
CID 106354222

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine (CID 106353768) is 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine is CC(C)C(CCCl)NCc1ccc(F)cc1.
What is the InChIKey of 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine?
The InChIKey is XIDIGGBSRULCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-10(2)13(7-8-14)16-9-11-3-5-12(15)6-4-11/h3-6,10,13,16H,7-9H2,1-2H3.
What are the key properties of 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine?
1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine has a molecular weight of 243.75 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine is sourced from PubChem (CID 106353768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).