[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate

C13H8ClF3N2O2 — CID 175462776

IUPAC[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(-c2c(C(F)(F)F)ccnc2Cl)cc1
InChIInChI=1S/C13H8ClF3N2O2/c14-11-10(9(5-6-19-11)13(15,16)17)7-1-3-8(4-2-7)21-12(18)20/h1-6H,(H2,18,20)
InChIKeyYCSBUQPRZBVOCA-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.88
Rot. Bonds2

About [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate

[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate (PubChem CID 175462776) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate.

Molecular Properties

Compound Name[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate
PubChem CID175462776
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(-c2c(C(F)(F)F)ccnc2Cl)cc1
InChIInChI=1S/C13H8ClF3N2O2/c14-11-10(9(5-6-19-11)13(15,16)17)7-1-3-8(4-2-7)21-12(18)20/h1-6H,(H2,18,20)
InChIKeyYCSBUQPRZBVOCA-UHFFFAOYSA-N
XLogP3.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate?
The IUPAC name of [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate (CID 175462776) is [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate.
What is the SMILES notation for [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate?
The canonical SMILES for [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate is NC(=O)Oc1ccc(-c2c(C(F)(F)F)ccnc2Cl)cc1.
What is the InChIKey of [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate?
The InChIKey is YCSBUQPRZBVOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-11-10(9(5-6-19-11)13(15,16)17)7-1-3-8(4-2-7)21-12(18)20/h1-6H,(H2,18,20).
What are the key properties of [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate?
[4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate has a molecular weight of 316.67 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate is sourced from PubChem (CID 175462776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).