N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C18H23ClF3NO3 — CID 86863737

IUPACN-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCOCCOc1c(Cl)cccc1NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H23ClF3NO3/c1-2-25-9-10-26-16-14(19)7-4-8-15(16)23-17(24)12-5-3-6-13(11-12)18(20,21)22/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3,(H,23,24)
InChIKeyAVNFLQKWZLQALK-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.06
Rot. Bonds7

About N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 86863737) has the molecular formula C18H23ClF3NO3 and a molecular weight of 393.83 g/mol. Its IUPAC name is N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID86863737
Molecular FormulaC18H23ClF3NO3
Molecular Weight393.83 g/mol
Exact Mass393.13
IUPAC NameN-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCOCCOc1c(Cl)cccc1NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H23ClF3NO3/c1-2-25-9-10-26-16-14(19)7-4-8-15(16)23-17(24)12-5-3-6-13(11-12)18(20,21)22/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3,(H,23,24)
InChIKeyAVNFLQKWZLQALK-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975465
N-(3-chloro-2-methylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 46485912
N-[3-chloro-2-(2-ethoxyethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119747231
3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1,1-diethylurea
CID 56821996
N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119437919
3-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302410
(2S)-2-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302408
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60600233
trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 95568627
2-(4-aminophenyl)-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]acetamide
CID 119747202
4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122078222
3-amino-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119773171

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 86863737) is N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is CCOCCOc1c(Cl)cccc1NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is AVNFLQKWZLQALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3NO3/c1-2-25-9-10-26-16-14(19)7-4-8-15(16)23-17(24)12-5-3-6-13(11-12)18(20,21)22/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3,(H,23,24).
What are the key properties of N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 86863737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).