3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid

C17H12ClF2NO2 — CID 141183976

IUPAC3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid
SMILESO=C(O)N(CC#Cc1ccc(Cl)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H12ClF2NO2/c18-14-6-3-12(4-7-14)2-1-9-21(17(22)23)11-13-5-8-15(19)16(20)10-13/h3-8,10H,9,11H2,(H,22,23)
InChIKeyXWXPMYQLUOFLRR-UHFFFAOYSA-N
MW335.74 g/mol
LogP4.15
Rot. Bonds3

About 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid

3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid (PubChem CID 141183976) has the molecular formula C17H12ClF2NO2 and a molecular weight of 335.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid
PubChem CID141183976
Molecular FormulaC17H12ClF2NO2
Molecular Weight335.74 g/mol
Exact Mass335.05
IUPAC Name3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid
SMILESO=C(O)N(CC#Cc1ccc(Cl)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H12ClF2NO2/c18-14-6-3-12(4-7-14)2-1-9-21(17(22)23)11-13-5-8-15(19)16(20)10-13/h3-8,10H,9,11H2,(H,22,23)
InChIKeyXWXPMYQLUOFLRR-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dichloro-1-(3,4-difluorophenyl)methanamine
CID 102529861
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride
CID 175700268
N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700261
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpyridine-4-carboxamide
CID 66483932
5-chloro-N-[(4-cyanophenyl)methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 55769401
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
2-amino-N-[(3,4-difluorophenyl)methyl]-N-ethylpropanamide
CID 54872566
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid?
The IUPAC name of 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid (CID 141183976) is 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid.
What is the SMILES notation for 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid?
The canonical SMILES for 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid is O=C(O)N(CC#Cc1ccc(Cl)cc1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid?
The InChIKey is XWXPMYQLUOFLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO2/c18-14-6-3-12(4-7-14)2-1-9-21(17(22)23)11-13-5-8-15(19)16(20)10-13/h3-8,10H,9,11H2,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid?
3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid has a molecular weight of 335.74 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 141183976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).