N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline

C14H10ClF4NO — CID 114452668

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
SMILESFc1cc(Cl)cc(CNc2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C14H10ClF4NO/c15-9-3-8(4-10(16)5-9)7-20-11-1-2-13(12(17)6-11)21-14(18)19/h1-6,14,20H,7H2
InChIKeyFUJKNLYXMCQOSF-UHFFFAOYSA-N
MW319.69 g/mol
LogP4.83
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline

N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline (PubChem CID 114452668) has the molecular formula C14H10ClF4NO and a molecular weight of 319.69 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
PubChem CID114452668
Molecular FormulaC14H10ClF4NO
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
SMILESFc1cc(Cl)cc(CNc2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C14H10ClF4NO/c15-9-3-8(4-10(16)5-9)7-20-11-1-2-13(12(17)6-11)21-14(18)19/h1-6,14,20H,7H2
InChIKeyFUJKNLYXMCQOSF-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 54.83
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
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
N-[(3-chloro-5-fluorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 114452172
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 65436714
N-[(3-chloro-5-fluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 104937745

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline (CID 114452668) is N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline is Fc1cc(Cl)cc(CNc2ccc(OC(F)F)c(F)c2)c1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
The InChIKey is FUJKNLYXMCQOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4NO/c15-9-3-8(4-10(16)5-9)7-20-11-1-2-13(12(17)6-11)21-14(18)19/h1-6,14,20H,7H2.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline has a molecular weight of 319.69 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline is sourced from PubChem (CID 114452668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).