1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea

C16H27F3N2O2 — CID 111970189

IUPAC1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea
SMILESO=C(NC1CCC(O)CC1)N(CCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H27F3N2O2/c17-16(18,19)10-11-21(13-4-2-1-3-5-13)15(23)20-12-6-8-14(22)9-7-12/h12-14,22H,1-11H2,(H,20,23)
InChIKeyBUJIAQRPGLCAIP-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.59
Rot. Bonds4

About 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea

1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 111970189) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID111970189
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Name1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea
SMILESO=C(NC1CCC(O)CC1)N(CCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H27F3N2O2/c17-16(18,19)10-11-21(13-4-2-1-3-5-13)15(23)20-12-6-8-14(22)9-7-12/h12-14,22H,1-11H2,(H,20,23)
InChIKeyBUJIAQRPGLCAIP-UHFFFAOYSA-N
XLogP3.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea (CID 111970189) is 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea is O=C(NC1CCC(O)CC1)N(CCC(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is BUJIAQRPGLCAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O2/c17-16(18,19)10-11-21(13-4-2-1-3-5-13)15(23)20-12-6-8-14(22)9-7-12/h12-14,22H,1-11H2,(H,20,23).
What are the key properties of 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea?
1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 336.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111970189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).