[1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid

C13H9F6NO3 — CID 90237915

IUPAC[1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid
SMILESO=C(O)NC1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H9F6NO3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9(21)11(1-2-11)20-10(22)23/h3-5,20H,1-2H2,(H,22,23)
InChIKeyAFIYPRFZXPBSHI-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.71
Rot. Bonds3

About [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid

[1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid (PubChem CID 90237915) has the molecular formula C13H9F6NO3 and a molecular weight of 341.21 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid
PubChem CID90237915
Molecular FormulaC13H9F6NO3
Molecular Weight341.21 g/mol
Exact Mass341.05
IUPAC Name[1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid
SMILESO=C(O)NC1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H9F6NO3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9(21)11(1-2-11)20-10(22)23/h3-5,20H,1-2H2,(H,22,23)
InChIKeyAFIYPRFZXPBSHI-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid (CID 90237915) is [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid is O=C(O)NC1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid?
The InChIKey is AFIYPRFZXPBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9(21)11(1-2-11)20-10(22)23/h3-5,20H,1-2H2,(H,22,23).
What are the key properties of [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid?
[1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid has a molecular weight of 341.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 90237915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).