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

C15H13ClF3NO — CID 62120551

IUPAC3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
SMILESCc1cc(CNc2ccc(OC(F)F)c(Cl)c2)ccc1F
InChIInChI=1S/C15H13ClF3NO/c1-9-6-10(2-4-13(9)17)8-20-11-3-5-14(12(16)7-11)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyHXGSBBBHKOJCFW-UHFFFAOYSA-N
MW315.72 g/mol
LogP5.00
Rot. Bonds5

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

3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline (PubChem CID 62120551) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
PubChem CID62120551
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
SMILESCc1cc(CNc2ccc(OC(F)F)c(Cl)c2)ccc1F
InChIInChI=1S/C15H13ClF3NO/c1-9-6-10(2-4-13(9)17)8-20-11-3-5-14(12(16)7-11)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyHXGSBBBHKOJCFW-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.72
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
CID 63478583
N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 43727167
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
CID 103947763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline (CID 62120551) is 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline is Cc1cc(CNc2ccc(OC(F)F)c(Cl)c2)ccc1F.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline?
The InChIKey is HXGSBBBHKOJCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-9-6-10(2-4-13(9)17)8-20-11-3-5-14(12(16)7-11)21-15(18)19/h2-7,15,20H,8H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline has a molecular weight of 315.72 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline is sourced from PubChem (CID 62120551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).