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

C14H13ClFNO — CID 783985

IUPAC3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H13ClFNO/c1-18-12-4-2-3-10(7-12)9-17-11-5-6-14(16)13(15)8-11/h2-8,17H,9H2,1H3
InChIKeyRYYKOUUNQQSRTL-UHFFFAOYSA-N
MW265.72 g/mol
LogP4.10
Rot. Bonds4

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

3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline (PubChem CID 783985) has the molecular formula C14H13ClFNO and a molecular weight of 265.72 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
PubChem CID783985
Molecular FormulaC14H13ClFNO
Molecular Weight265.72 g/mol
Exact Mass265.07
IUPAC Name3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H13ClFNO/c1-18-12-4-2-3-10(7-12)9-17-11-5-6-14(16)13(15)8-11/h2-8,17H,9H2,1H3
InChIKeyRYYKOUUNQQSRTL-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline (CID 783985) is 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline is COc1cccc(CNc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline?
The InChIKey is RYYKOUUNQQSRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c1-18-12-4-2-3-10(7-12)9-17-11-5-6-14(16)13(15)8-11/h2-8,17H,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline?
3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline has a molecular weight of 265.72 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 783985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).