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

C14H11ClF3NO — CID 28553815

IUPAC3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
SMILESFc1cccc(CNc2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C14H11ClF3NO/c15-12-7-11(4-5-13(12)20-14(17)18)19-8-9-2-1-3-10(16)6-9/h1-7,14,19H,8H2
InChIKeyYNBOUWRKFYCYNH-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.69
Rot. Bonds5

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

3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline (PubChem CID 28553815) has the molecular formula C14H11ClF3NO and a molecular weight of 301.70 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
PubChem CID28553815
Molecular FormulaC14H11ClF3NO
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
SMILESFc1cccc(CNc2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C14H11ClF3NO/c15-12-7-11(4-5-13(12)20-14(17)18)19-8-9-2-1-3-10(16)6-9/h1-7,14,19H,8H2
InChIKeyYNBOUWRKFYCYNH-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.69
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-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
CID 103947763
4-chloro-N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 3875368
2-[3-chloro-4-(difluoromethoxy)anilino]-N-(3-fluorophenyl)acetamide
CID 9103360
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]benzamide
CID 71913606
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline (CID 28553815) is 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline is Fc1cccc(CNc2ccc(OC(F)F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline?
The InChIKey is YNBOUWRKFYCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO/c15-12-7-11(4-5-13(12)20-14(17)18)19-8-9-2-1-3-10(16)6-9/h1-7,14,19H,8H2.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline has a molecular weight of 301.70 g/mol, XLogP of 4.69, 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-[(3-fluorophenyl)methyl]aniline is sourced from PubChem (CID 28553815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).