N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid

C12H12ClF2NO3 — CID 69302961

IUPACN-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid
SMILESO=C(NCc1c(F)ccc(F)c1Cl)C1CC1.O=CO
InChIInChI=1S/C11H10ClF2NO.CH2O2/c12-10-7(8(13)3-4-9(10)14)5-15-11(16)6-1-2-6;2-1-3/h3-4,6H,1-2,5H2,(H,15,16);1H,(H,2,3)
InChIKeyNKCGAPXOIACZCN-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.35
Rot. Bonds3

About N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid

N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid (PubChem CID 69302961) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid.

Molecular Properties

Compound NameN-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid
PubChem CID69302961
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC NameN-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid
SMILESO=C(NCc1c(F)ccc(F)c1Cl)C1CC1.O=CO
InChIInChI=1S/C11H10ClF2NO.CH2O2/c12-10-7(8(13)3-4-9(10)14)5-15-11(16)6-1-2-6;2-1-3/h3-4,6H,1-2,5H2,(H,15,16);1H,(H,2,3)
InChIKeyNKCGAPXOIACZCN-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-3,6-difluorophenyl)methyl]-3-cyclopropylprop-2-enamide
CID 143764351
4-N-(4-chlorophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148389
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[2-(2,3-difluorophenyl)ethyl]cyclopropanecarboxamide;formic acid
CID 69303286
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018
1-N-[(2-chlorophenyl)methyl]-4-N-(2-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109148495
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
N-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 115159517
N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 74889868
1-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 53284574
4-N-[(4-chlorophenyl)methyl]-1-N-(3-methylbutyl)cyclohexane-1,4-dicarboxamide
CID 109148509

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid?
The IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid (CID 69302961) is N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid.
What is the SMILES notation for N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid?
The canonical SMILES for N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid is O=C(NCc1c(F)ccc(F)c1Cl)C1CC1.O=CO.
What is the InChIKey of N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid?
The InChIKey is NKCGAPXOIACZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO.CH2O2/c12-10-7(8(13)3-4-9(10)14)5-15-11(16)6-1-2-6;2-1-3/h3-4,6H,1-2,5H2,(H,15,16);1H,(H,2,3).
What are the key properties of N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid?
N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid has a molecular weight of 291.68 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,6-difluorophenyl)methyl]cyclopropanecarboxamide;formic acid is sourced from PubChem (CID 69302961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).