[3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid

C16H15F3N2O2 — CID 57013858

IUPAC[3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESO=C(O)NCCC(c1ccc(C(F)(F)F)cc1)c1ccccn1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)12-6-4-11(5-7-12)13(8-10-21-15(22)23)14-3-1-2-9-20-14/h1-7,9,13,21H,8,10H2,(H,22,23)
InChIKeyVNFQMENSSYHENX-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.89
Rot. Bonds5

About [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid

[3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 57013858) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID57013858
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name[3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESO=C(O)NCCC(c1ccc(C(F)(F)F)cc1)c1ccccn1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)12-6-4-11(5-7-12)13(8-10-21-15(22)23)14-3-1-2-9-20-14/h1-7,9,13,21H,8,10H2,(H,22,23)
InChIKeyVNFQMENSSYHENX-UHFFFAOYSA-N
XLogP3.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 57013858) is [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid is O=C(O)NCCC(c1ccc(C(F)(F)F)cc1)c1ccccn1.
What is the InChIKey of [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is VNFQMENSSYHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)12-6-4-11(5-7-12)13(8-10-21-15(22)23)14-3-1-2-9-20-14/h1-7,9,13,21H,8,10H2,(H,22,23).
What are the key properties of [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
[3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 324.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-pyridin-2-yl-3-[4-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 57013858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).