N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline

C14H10Cl2F3NO — CID 30055205

IUPACN-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H10Cl2F3NO/c15-12-2-1-3-13(16)11(12)8-20-9-4-6-10(7-5-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyGSWCZTSKMVHNEB-UHFFFAOYSA-N
MW336.14 g/mol
LogP5.50
Rot. Bonds4

About N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline

N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 30055205) has the molecular formula C14H10Cl2F3NO and a molecular weight of 336.14 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID30055205
Molecular FormulaC14H10Cl2F3NO
Molecular Weight336.14 g/mol
Exact Mass335.01
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H10Cl2F3NO/c15-12-2-1-3-13(16)11(12)8-20-9-4-6-10(7-5-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyGSWCZTSKMVHNEB-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.14
LogP ≤ 55.50
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

2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 115904069
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
CID 61318857
N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 79419517
N-[(2,6-dichlorophenyl)methyl]-4-iodoaniline
CID 28878736
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
N-[(6-methyl-2-pyridinyl)methyl]-4-(trifluoromethoxy)aniline
CID 79267587
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 43644812
[2-chloro-6-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 134631491
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
CID 79479384
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline (CID 30055205) is N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is GSWCZTSKMVHNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO/c15-12-2-1-3-13(16)11(12)8-20-9-4-6-10(7-5-9)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline?
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 336.14 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 30055205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).