2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine

C14H21ClFN — CID 114013897

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine
SMILESCCNCC(C)(CC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFN/c1-4-14(3,10-17-5-2)9-11-6-7-12(15)13(16)8-11/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyXMRCZUWUAPOTJU-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds6

About 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine

2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine (PubChem CID 114013897) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine
PubChem CID114013897
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine
SMILESCCNCC(C)(CC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFN/c1-4-14(3,10-17-5-2)9-11-6-7-12(15)13(16)8-11/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyXMRCZUWUAPOTJU-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 107897588
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
N-ethyl-2-methyl-2-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 63509011
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile
CID 107898493
4-butyl-1-chloro-2-fluorobenzene
CID 20755408
3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine
CID 107886749
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
CID 115621691
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]butan-2-ol
CID 107883693
3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 82727591
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 107897120
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine (CID 114013897) is 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine is CCNCC(C)(CC)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine?
The InChIKey is XMRCZUWUAPOTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-14(3,10-17-5-2)9-11-6-7-12(15)13(16)8-11/h6-8,17H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine?
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 114013897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).