cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone

C18H21FO2 — CID 175942613

IUPACcyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone
SMILESCc1ccc(CC2(C(=O)C3CC3)C=C(O)CCC2)cc1F
InChIInChI=1S/C18H21FO2/c1-12-4-5-13(9-16(12)19)10-18(17(21)14-6-7-14)8-2-3-15(20)11-18/h4-5,9,11,14,20H,2-3,6-8,10H2,1H3
InChIKeyPCCPOAPQUBDXHU-UHFFFAOYSA-N
MW288.36 g/mol
LogP4.27
Rot. Bonds4

About cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone

cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone (PubChem CID 175942613) has the molecular formula C18H21FO2 and a molecular weight of 288.36 g/mol. Its IUPAC name is cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone
PubChem CID175942613
Molecular FormulaC18H21FO2
Molecular Weight288.36 g/mol
Exact Mass288.15
IUPAC Namecyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone
SMILESCc1ccc(CC2(C(=O)C3CC3)C=C(O)CCC2)cc1F
InChIInChI=1S/C18H21FO2/c1-12-4-5-13(9-16(12)19)10-18(17(21)14-6-7-14)8-2-3-15(20)11-18/h4-5,9,11,14,20H,2-3,6-8,10H2,1H3
InChIKeyPCCPOAPQUBDXHU-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluoro-4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962227
3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962234
3-[(3-fluoro-4-methylphenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962228
3-[(3-fluoro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032533
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
5-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 104687017
1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-cyclopentyl-2-(3-fluoro-4-methylanilino)acetamide
CID 28583319
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096062
[1-[(3-fluoro-4-methylphenyl)methylamino]cyclopentyl]methanol
CID 63645721

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone?
The IUPAC name of cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone (CID 175942613) is cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone?
The canonical SMILES for cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone is Cc1ccc(CC2(C(=O)C3CC3)C=C(O)CCC2)cc1F.
What is the InChIKey of cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone?
The InChIKey is PCCPOAPQUBDXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO2/c1-12-4-5-13(9-16(12)19)10-18(17(21)14-6-7-14)8-2-3-15(20)11-18/h4-5,9,11,14,20H,2-3,6-8,10H2,1H3.
What are the key properties of cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone?
cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone has a molecular weight of 288.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxycyclohex-2-en-1-yl]methanone is sourced from PubChem (CID 175942613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).