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

C14H10ClF4NO — CID 28938361

IUPAC3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFc1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C14H10ClF4NO/c15-12-7-10(3-6-13(12)16)20-8-9-1-4-11(5-2-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyMXWIGGZNBSROGM-UHFFFAOYSA-N
MW319.69 g/mol
LogP4.99
Rot. Bonds4

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

3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 28938361) has the molecular formula C14H10ClF4NO and a molecular weight of 319.69 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID28938361
Molecular FormulaC14H10ClF4NO
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC Name3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFc1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C14H10ClF4NO/c15-12-7-10(3-6-13(12)16)20-8-9-1-4-11(5-2-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyMXWIGGZNBSROGM-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 54.99
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-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 28938361) is 3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is Fc1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is MXWIGGZNBSROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4NO/c15-12-7-10(3-6-13(12)16)20-8-9-1-4-11(5-2-9)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of 3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 319.69 g/mol, XLogP of 4.99, 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-[[4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 28938361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).