1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid

C25H40FNO2 — CID 67876350

IUPAC1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESN#CCCC1(C2(C(=O)O)CCC(C3CCC(CCCF)CC3)CC2)CCCCC1
InChIInChI=1S/C25H40FNO2/c26-18-4-6-20-7-9-21(10-8-20)22-11-16-25(17-12-22,23(28)29)24(15-5-19-27)13-2-1-3-14-24/h20-22H,1-18H2,(H,28,29)
InChIKeyBSFVXUVEBBKEEL-UHFFFAOYSA-N
MW405.60 g/mol
LogP7.06
Rot. Bonds8

About 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid

1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 67876350) has the molecular formula C25H40FNO2 and a molecular weight of 405.60 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID67876350
Molecular FormulaC25H40FNO2
Molecular Weight405.60 g/mol
Exact Mass405.30
IUPAC Name1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESN#CCCC1(C2(C(=O)O)CCC(C3CCC(CCCF)CC3)CC2)CCCCC1
InChIInChI=1S/C25H40FNO2/c26-18-4-6-20-7-9-21(10-8-20)22-11-16-25(17-12-22,23(28)29)24(15-5-19-27)13-2-1-3-14-24/h20-22H,1-18H2,(H,28,29)
InChIKeyBSFVXUVEBBKEEL-UHFFFAOYSA-N
XLogP7.06
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.60
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid (CID 67876350) is 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid is N#CCCC1(C2(C(=O)O)CCC(C3CCC(CCCF)CC3)CC2)CCCCC1.
What is the InChIKey of 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is BSFVXUVEBBKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FNO2/c26-18-4-6-20-7-9-21(10-8-20)22-11-16-25(17-12-22,23(28)29)24(15-5-19-27)13-2-1-3-14-24/h20-22H,1-18H2,(H,28,29).
What are the key properties of 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid?
1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 405.60 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67876350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).