2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine

C13H19ClFN — CID 107561213

IUPAC2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCc1ccc(C(F)C(CN)C(C)C)cc1Cl
InChIInChI=1S/C13H19ClFN/c1-8(2)11(7-16)13(15)10-5-4-9(3)12(14)6-10/h4-6,8,11,13H,7,16H2,1-3H3
InChIKeyLHEFQHATLMMMQG-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.89
Rot. Bonds4

About 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine

2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine (PubChem CID 107561213) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine
PubChem CID107561213
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCc1ccc(C(F)C(CN)C(C)C)cc1Cl
InChIInChI=1S/C13H19ClFN/c1-8(2)11(7-16)13(15)10-5-4-9(3)12(14)6-10/h4-6,8,11,13H,7,16H2,1-3H3
InChIKeyLHEFQHATLMMMQG-UHFFFAOYSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 106817559
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanamine
CID 103946952
3-(3,4-dichlorophenyl)-3-fluoro-2-methylpropan-1-amine
CID 130604698
(1R)-1-(3-chloro-4-methylphenyl)-3-fluoropropan-1-amine
CID 131569860
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259
1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 106817310
3-amino-1-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188783
2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443779
(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171223987

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine (CID 107561213) is 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine is Cc1ccc(C(F)C(CN)C(C)C)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine?
The InChIKey is LHEFQHATLMMMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-8(2)11(7-16)13(15)10-5-4-9(3)12(14)6-10/h4-6,8,11,13H,7,16H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine?
2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107561213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).