2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine

C16H25ClFN — CID 103041005

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(Cc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C16H25ClFN/c1-11(2)9-19-10-14(12(3)4)7-13-5-6-16(18)15(17)8-13/h5-6,8,11-12,14,19H,7,9-10H2,1-4H3
InChIKeySBWWKZSDARCVMA-UHFFFAOYSA-N
MW285.83 g/mol
LogP4.54
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 103041005) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID103041005
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(Cc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C16H25ClFN/c1-11(2)9-19-10-14(12(3)4)7-13-5-6-16(18)15(17)8-13/h5-6,8,11-12,14,19H,7,9-10H2,1-4H3
InChIKeySBWWKZSDARCVMA-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 103041005) is 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCC(Cc1ccc(F)c(Cl)c1)C(C)C.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is SBWWKZSDARCVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-11(2)9-19-10-14(12(3)4)7-13-5-6-16(18)15(17)8-13/h5-6,8,11-12,14,19H,7,9-10H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 285.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 103041005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).