[3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid

C14H8ClF3N2O4 — CID 67233128

IUPAC[3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid
SMILESO=C(O)N(c1ccccc1)c1cc(Cl)c([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3N2O4/c15-11-7-9(6-10(14(16,17)18)12(11)20(23)24)19(13(21)22)8-4-2-1-3-5-8/h1-7H,(H,21,22)
InChIKeyAIDGHCOBRFENKY-UHFFFAOYSA-N
MW360.68 g/mol
LogP5.08
Rot. Bonds3

About [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid

[3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid (PubChem CID 67233128) has the molecular formula C14H8ClF3N2O4 and a molecular weight of 360.68 g/mol. Its IUPAC name is [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid
PubChem CID67233128
Molecular FormulaC14H8ClF3N2O4
Molecular Weight360.68 g/mol
Exact Mass360.01
IUPAC Name[3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid
SMILESO=C(O)N(c1ccccc1)c1cc(Cl)c([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3N2O4/c15-11-7-9(6-10(14(16,17)18)12(11)20(23)24)19(13(21)22)8-4-2-1-3-5-8/h1-7H,(H,21,22)
InChIKeyAIDGHCOBRFENKY-UHFFFAOYSA-N
XLogP5.08
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.68
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl-[2-(trifluoromethyl)phenyl]carbamic acid
CID 66619011
cobalt;bis(diphenylcarbamic acid)
CID 155679078
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CID 162194943
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
bis(4-nitrophenyl)carbamic acid
CID 20515803
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid
CID 53446022
2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
CID 131870521
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
CID 154269683
phenyl-[2-(trifluoromethyl)-3-pyridinyl]carbamic acid
CID 118571309
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid?
The IUPAC name of [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid (CID 67233128) is [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid.
What is the SMILES notation for [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid?
The canonical SMILES for [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid is O=C(O)N(c1ccccc1)c1cc(Cl)c([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid?
The InChIKey is AIDGHCOBRFENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O4/c15-11-7-9(6-10(14(16,17)18)12(11)20(23)24)19(13(21)22)8-4-2-1-3-5-8/h1-7H,(H,21,22).
What are the key properties of [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid?
[3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid has a molecular weight of 360.68 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid is sourced from PubChem (CID 67233128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).