N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide

C16H13ClF4N2O — CID 112734595

IUPACN-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(NCc2cccc(NC(=O)C(F)(F)F)c2)c(Cl)cc1F
InChIInChI=1S/C16H13ClF4N2O/c1-9-5-14(12(17)7-13(9)18)22-8-10-3-2-4-11(6-10)23-15(24)16(19,20)21/h2-7,22H,8H2,1H3,(H,23,24)
InChIKeyOVJMVUMTBHLUPD-UHFFFAOYSA-N
MW360.74 g/mol
LogP4.90
Rot. Bonds4

About N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 112734595) has the molecular formula C16H13ClF4N2O and a molecular weight of 360.74 g/mol. Its IUPAC name is N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID112734595
Molecular FormulaC16H13ClF4N2O
Molecular Weight360.74 g/mol
Exact Mass360.07
IUPAC NameN-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(NCc2cccc(NC(=O)C(F)(F)F)c2)c(Cl)cc1F
InChIInChI=1S/C16H13ClF4N2O/c1-9-5-14(12(17)7-13(9)18)22-8-10-3-2-4-11(6-10)23-15(24)16(19,20)21/h2-7,22H,8H2,1H3,(H,23,24)
InChIKeyOVJMVUMTBHLUPD-UHFFFAOYSA-N
XLogP4.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.74
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113232495
N-[3-[(2-ethoxyanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225288
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213
N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113341062
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
2,2,2-trifluoro-N-[3-[(2-methylprop-2-enylamino)methyl]phenyl]acetamide
CID 114615567
N-[3-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 65312736
N-[3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 60999621
4-oxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pentanamide
CID 108934610
(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934715
N-[3-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 114262654
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide (CID 112734595) is N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide is Cc1cc(NCc2cccc(NC(=O)C(F)(F)F)c2)c(Cl)cc1F.
What is the InChIKey of N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is OVJMVUMTBHLUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O/c1-9-5-14(12(17)7-13(9)18)22-8-10-3-2-4-11(6-10)23-15(24)16(19,20)21/h2-7,22H,8H2,1H3,(H,23,24).
What are the key properties of N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 360.74 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 112734595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).