3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline

C13H10ClF2N — CID 834562

IUPAC3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline
SMILESFc1ccc(NCc2ccccc2F)cc1Cl
InChIInChI=1S/C13H10ClF2N/c14-11-7-10(5-6-13(11)16)17-8-9-3-1-2-4-12(9)15/h1-7,17H,8H2
InChIKeySMJDEMQXUJTDDK-UHFFFAOYSA-N
MW253.68 g/mol
LogP4.23
Rot. Bonds3

About 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline

3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline (PubChem CID 834562) has the molecular formula C13H10ClF2N and a molecular weight of 253.68 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline
PubChem CID834562
Molecular FormulaC13H10ClF2N
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline
SMILESFc1ccc(NCc2ccccc2F)cc1Cl
InChIInChI=1S/C13H10ClF2N/c14-11-7-10(5-6-13(11)16)17-8-9-3-1-2-4-12(9)15/h1-7,17H,8H2
InChIKeySMJDEMQXUJTDDK-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline (CID 834562) is 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline is Fc1ccc(NCc2ccccc2F)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline?
The InChIKey is SMJDEMQXUJTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N/c14-11-7-10(5-6-13(11)16)17-8-9-3-1-2-4-12(9)15/h1-7,17H,8H2.
What are the key properties of 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline?
3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline has a molecular weight of 253.68 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 834562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).