1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea

C14H20ClFN2O2 — CID 97054883

IUPAC1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea
SMILESC[C@@H](CCCO)NC(=O)NCCc1ccc(F)cc1Cl
InChIInChI=1S/C14H20ClFN2O2/c1-10(3-2-8-19)18-14(20)17-7-6-11-4-5-12(16)9-13(11)15/h4-5,9-10,19H,2-3,6-8H2,1H3,(H2,17,18,20)/t10-/m0/s1
InChIKeyBQHXQIAIBKXRIX-JTQLQIEISA-N
MW302.78 g/mol
LogP2.48
Rot. Bonds7

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea

1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea (PubChem CID 97054883) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea
PubChem CID97054883
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea
SMILESC[C@@H](CCCO)NC(=O)NCCc1ccc(F)cc1Cl
InChIInChI=1S/C14H20ClFN2O2/c1-10(3-2-8-19)18-14(20)17-7-6-11-4-5-12(16)9-13(11)15/h4-5,9-10,19H,2-3,6-8H2,1H3,(H2,17,18,20)/t10-/m0/s1
InChIKeyBQHXQIAIBKXRIX-JTQLQIEISA-N
XLogP2.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea (CID 97054883) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea is C[C@@H](CCCO)NC(=O)NCCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea?
The InChIKey is BQHXQIAIBKXRIX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClFN2O2/c1-10(3-2-8-19)18-14(20)17-7-6-11-4-5-12(16)9-13(11)15/h4-5,9-10,19H,2-3,6-8H2,1H3,(H2,17,18,20)/t10-/m0/s1.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea?
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea has a molecular weight of 302.78 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[(2S)-5-hydroxypentan-2-yl]urea is sourced from PubChem (CID 97054883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).