1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea

C16H21ClFN3O2 — CID 110192966

IUPAC1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea
SMILESCC(C)Oc1cc(NC(=O)NC(C#N)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C16H21ClFN3O2/c1-9(2)23-13-7-12(11(18)6-10(13)17)20-15(22)21-14(8-19)16(3,4)5/h6-7,9,14H,1-5H3,(H2,20,21,22)
InChIKeyMOYZNADIFCRGLT-UHFFFAOYSA-N
MW341.81 g/mol
LogP4.33
Rot. Bonds4

About 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea

1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea (PubChem CID 110192966) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea
PubChem CID110192966
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Name1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea
SMILESCC(C)Oc1cc(NC(=O)NC(C#N)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C16H21ClFN3O2/c1-9(2)23-13-7-12(11(18)6-10(13)17)20-15(22)21-14(8-19)16(3,4)5/h6-7,9,14H,1-5H3,(H2,20,21,22)
InChIKeyMOYZNADIFCRGLT-UHFFFAOYSA-N
XLogP4.33
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea with MolForge

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Related Compounds

1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-[(Z)-hex-2-en-3-yl]urea
CID 70421486
N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride
CID 110188384
1-(2-methyl-1,3-dioxolan-2-yl)ethyl N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamate
CID 171985155
S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate
CID 19937161
(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
CID 110192823
2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide
CID 130611558
ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate
CID 88731689
(2R)-N-tert-butyl-2-[(2-fluoro-4-propan-2-yloxyphenyl)carbamoylamino]propanamide
CID 95300771
(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)methanol
CID 21200446
4-chloro-2-fluoro-5-propan-2-yloxybenzenediazonium
CID 11230465
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea
CID 126554696
O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701655

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea?
The IUPAC name of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea (CID 110192966) is 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea is CC(C)Oc1cc(NC(=O)NC(C#N)C(C)(C)C)c(F)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea?
The InChIKey is MOYZNADIFCRGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c1-9(2)23-13-7-12(11(18)6-10(13)17)20-15(22)21-14(8-19)16(3,4)5/h6-7,9,14H,1-5H3,(H2,20,21,22).
What are the key properties of 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea?
1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea has a molecular weight of 341.81 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-(1-cyano-2,2-dimethylpropyl)urea is sourced from PubChem (CID 110192966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).