carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid

C16H9F6NO4 — CID 170561578

IUPACcarboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)N(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C16H9F6NO4/c17-15(18,19)9-6-10(16(20,21)22)12(8-4-2-1-3-5-8)11(7-9)23(13(24)25)14(26)27/h1-7H,(H,24,25)(H,26,27)
InChIKeyCJEJFUIHVQIDJQ-UHFFFAOYSA-N
MW393.24 g/mol
LogP5.55
Rot. Bonds2

About carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid

carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid (PubChem CID 170561578) has the molecular formula C16H9F6NO4 and a molecular weight of 393.24 g/mol. Its IUPAC name is carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid
PubChem CID170561578
Molecular FormulaC16H9F6NO4
Molecular Weight393.24 g/mol
Exact Mass393.04
IUPAC Namecarboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)N(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C16H9F6NO4/c17-15(18,19)9-6-10(16(20,21)22)12(8-4-2-1-3-5-8)11(7-9)23(13(24)25)14(26)27/h1-7H,(H,24,25)(H,26,27)
InChIKeyCJEJFUIHVQIDJQ-UHFFFAOYSA-N
XLogP5.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.24
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2,4,6-tris(trifluoromethyl)phenyl]-N,N-bis[4-[2,4,6-tris(trifluoromethyl)phenyl]phenyl]aniline
CID 59711273
CID 16688583
CID 16688583
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2-phenyl-3,5-bis(trifluoromethyl)naphthalen-1-ol
CID 57017238
phenyl-[2-(trifluoromethyl)phenyl]carbamic acid
CID 66619011
phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane
CID 132564251
2-hydroxy-N-phenyl-3,5-bis(trifluoromethyl)benzamide
CID 154394925
[3-fluoro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid
CID 71129201
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
5-(trifluoromethyl)-1,3-bis[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]phenyl]benzene
CID 176828118
2-(methylamino)-3-phenyl-4-(trifluoromethyl)benzamide
CID 170343404
methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate
CID 10576157

Frequently Asked Questions

What is the IUPAC name of carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid (CID 170561578) is carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid is O=C(O)N(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is CJEJFUIHVQIDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO4/c17-15(18,19)9-6-10(16(20,21)22)12(8-4-2-1-3-5-8)11(7-9)23(13(24)25)14(26)27/h1-7H,(H,24,25)(H,26,27).
What are the key properties of carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid?
carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 393.24 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 170561578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).