2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide

C13H14Cl2FNO2 — CID 110888815

IUPAC2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCC(O)c2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C13H14Cl2FNO2/c1-12(7-13(12,14)15)11(19)17-6-10(18)8-2-4-9(16)5-3-8/h2-5,10,18H,6-7H2,1H3,(H,17,19)
InChIKeyPLVDFVZSBCGIAB-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.56
Rot. Bonds4

About 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 110888815) has the molecular formula C13H14Cl2FNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide
PubChem CID110888815
Molecular FormulaC13H14Cl2FNO2
Molecular Weight306.16 g/mol
Exact Mass305.04
IUPAC Name2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCC(O)c2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C13H14Cl2FNO2/c1-12(7-13(12,14)15)11(19)17-6-10(18)8-2-4-9(16)5-3-8/h2-5,10,18H,6-7H2,1H3,(H,17,19)
InChIKeyPLVDFVZSBCGIAB-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-1-methylcyclopropane-1-carboxamide
CID 111441537
N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-4-methoxypiperidine-4-carboxamide
CID 124588204
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 110437937
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
2,2-difluoro-N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]propanamide
CID 100764025
1-[(1-ethylcyclopropyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111833784
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 110895643
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 95368233
(1S)-1-(4-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553259
N-[2-(4-fluorophenyl)-2-hydroxyethyl]pentanamide
CID 110888909
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methylbutan-2-yl)urea
CID 110893315
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110893336

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide (CID 110888815) is 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NCC(O)c2ccc(F)cc2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is PLVDFVZSBCGIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO2/c1-12(7-13(12,14)15)11(19)17-6-10(18)8-2-4-9(16)5-3-8/h2-5,10,18H,6-7H2,1H3,(H,17,19).
What are the key properties of 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 306.16 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 110888815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).