(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid

C13H11ClFNO2 — CID 68832498

IUPAC(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid
SMILESO=C(O)NC1C(c2ccccc2)=CC=CC1(F)Cl
InChIInChI=1S/C13H11ClFNO2/c14-13(15)8-4-7-10(11(13)16-12(17)18)9-5-2-1-3-6-9/h1-8,11,16H,(H,17,18)
InChIKeyNJCQPQOIGVSFIR-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.18
Rot. Bonds2

About (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid

(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid (PubChem CID 68832498) has the molecular formula C13H11ClFNO2 and a molecular weight of 267.69 g/mol. Its IUPAC name is (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid.

Molecular Properties

Compound Name(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid
PubChem CID68832498
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Name(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid
SMILESO=C(O)NC1C(c2ccccc2)=CC=CC1(F)Cl
InChIInChI=1S/C13H11ClFNO2/c14-13(15)8-4-7-10(11(13)16-12(17)18)9-5-2-1-3-6-9/h1-8,11,16H,(H,17,18)
InChIKeyNJCQPQOIGVSFIR-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid?
The IUPAC name of (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid (CID 68832498) is (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid.
What is the SMILES notation for (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid?
The canonical SMILES for (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid is O=C(O)NC1C(c2ccccc2)=CC=CC1(F)Cl.
What is the InChIKey of (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid?
The InChIKey is NJCQPQOIGVSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2/c14-13(15)8-4-7-10(11(13)16-12(17)18)9-5-2-1-3-6-9/h1-8,11,16H,(H,17,18).
What are the key properties of (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid?
(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid has a molecular weight of 267.69 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid is sourced from PubChem (CID 68832498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).