(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid

C14H9F3N2O4 — CID 70060134

IUPAC(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2cc(NC(=O)O)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H8N2O2.C2HF3O2/c13-7-8-1-2-10-6-11(14-12(15)16)4-3-9(10)5-8;3-2(4,5)1(6)7/h1-6,14H,(H,15,16);(H,6,7)
InChIKeyGRDAZZCYXJDKTK-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.43
Rot. Bonds1

About (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid

(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 70060134) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID70060134
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2cc(NC(=O)O)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H8N2O2.C2HF3O2/c13-7-8-1-2-10-6-11(14-12(15)16)4-3-9(10)5-8;3-2(4,5)1(6)7/h1-6,14H,(H,15,16);(H,6,7)
InChIKeyGRDAZZCYXJDKTK-UHFFFAOYSA-N
XLogP3.43
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2H-isoindol-5-ylcarbamic acid
CID 91130644
3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 150624746
8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
CID 123417730
anthracene-2,6-dicarbonitrile
CID 89012264
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
N-(2,5-dicyanophenyl)-2,2,2-trifluoroacetamide
CID 142005555
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785

Frequently Asked Questions

What is the IUPAC name of (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid (CID 70060134) is (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid is N#Cc1ccc2cc(NC(=O)O)ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GRDAZZCYXJDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2.C2HF3O2/c13-7-8-1-2-10-6-11(14-12(15)16)4-3-9(10)5-8;3-2(4,5)1(6)7/h1-6,14H,(H,15,16);(H,6,7).
What are the key properties of (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid?
(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 326.23 g/mol, XLogP of 3.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70060134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).