3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide

C18H17ClF3NO2 — CID 155154016

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H17ClF3NO2/c1-11(2)23-17(24)13-5-3-4-12(8-13)10-25-16-7-6-14(9-15(16)19)18(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyOZJCWDQQDGHUTN-UHFFFAOYSA-N
MW371.79 g/mol
LogP5.08
Rot. Bonds5

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide (PubChem CID 155154016) has the molecular formula C18H17ClF3NO2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
PubChem CID155154016
Molecular FormulaC18H17ClF3NO2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H17ClF3NO2/c1-11(2)23-17(24)13-5-3-4-12(8-13)10-25-16-7-6-14(9-15(16)19)18(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyOZJCWDQQDGHUTN-UHFFFAOYSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.79
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 155154049
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-cyclobutylbenzamide
CID 155153809
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
CID 155701604
CID 155701604
(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 155154216
N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141063881
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895
3-(naphthalen-1-yloxymethyl)-N-propan-2-ylbenzamide
CID 891835
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
2-chloro-1-[(3-ethenylphenyl)methoxy]-4-(trifluoromethyl)benzene
CID 155146173
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide (CID 155154016) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide?
The InChIKey is OZJCWDQQDGHUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2/c1-11(2)23-17(24)13-5-3-4-12(8-13)10-25-16-7-6-14(9-15(16)19)18(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide has a molecular weight of 371.79 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 155154016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).