N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride

C14H18Cl2F2N2O2 — CID 120955148

IUPACN-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCCOc1cc(Cl)ccc1CNC(=O)C1CC(F)(F)CN1.Cl
InChIInChI=1S/C14H17ClF2N2O2.ClH/c1-2-21-12-5-10(15)4-3-9(12)7-18-13(20)11-6-14(16,17)8-19-11;/h3-5,11,19H,2,6-8H2,1H3,(H,18,20);1H
InChIKeyMVRAIHDJKXYAJG-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.77
Rot. Bonds5

About N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride

N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120955148) has the molecular formula C14H18Cl2F2N2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID120955148
Molecular FormulaC14H18Cl2F2N2O2
Molecular Weight355.21 g/mol
Exact Mass354.07
IUPAC NameN-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCCOc1cc(Cl)ccc1CNC(=O)C1CC(F)(F)CN1.Cl
InChIInChI=1S/C14H17ClF2N2O2.ClH/c1-2-21-12-5-10(15)4-3-9(12)7-18-13(20)11-6-14(16,17)8-19-11;/h3-5,11,19H,2,6-8H2,1H3,(H,18,20);1H
InChIKeyMVRAIHDJKXYAJG-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[(4-chloro-2-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120639907
N-[(5-chloro-2-pyridinyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 120955436
N-[2-[(2,4-dichlorophenyl)methoxy]ethyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 120955458
3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122066220
N-[(2-ethoxy-4-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119811235
2-acetamido-N-[(4-chloro-2-ethoxyphenyl)methyl]acetamide
CID 75387694
(2S,4S)-N-[(4-chloro-2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120631755
N-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296053
1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 75431621
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
N-[(4-chloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 171620321
4,4-difluoro-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120955206

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride (CID 120955148) is N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride is CCOc1cc(Cl)ccc1CNC(=O)C1CC(F)(F)CN1.Cl.
What is the InChIKey of N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MVRAIHDJKXYAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O2.ClH/c1-2-21-12-5-10(15)4-3-9(12)7-18-13(20)11-6-14(16,17)8-19-11;/h3-5,11,19H,2,6-8H2,1H3,(H,18,20);1H.
What are the key properties of N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 355.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120955148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).