3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea

C15H22ClFN2O2 — CID 123377683

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea
SMILESC[C@@H](CCCCO)N(C)C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2O2/c1-11(5-3-4-8-20)19(2)15(21)18-10-12-6-7-13(17)9-14(12)16/h6-7,9,11,20H,3-5,8,10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeySBMQAZUIYQDMJB-NSHDSACASA-N
MW316.80 g/mol
LogP3.17
Rot. Bonds7

About 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea

3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea (PubChem CID 123377683) has the molecular formula C15H22ClFN2O2 and a molecular weight of 316.80 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea
PubChem CID123377683
Molecular FormulaC15H22ClFN2O2
Molecular Weight316.80 g/mol
Exact Mass316.14
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea
SMILESC[C@@H](CCCCO)N(C)C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2O2/c1-11(5-3-4-8-20)19(2)15(21)18-10-12-6-7-13(17)9-14(12)16/h6-7,9,11,20H,3-5,8,10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeySBMQAZUIYQDMJB-NSHDSACASA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea (CID 123377683) is 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea is C[C@@H](CCCCO)N(C)C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea?
The InChIKey is SBMQAZUIYQDMJB-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClFN2O2/c1-11(5-3-4-8-20)19(2)15(21)18-10-12-6-7-13(17)9-14(12)16/h6-7,9,11,20H,3-5,8,10H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea?
3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea has a molecular weight of 316.80 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-1-[(2S)-6-hydroxyhexan-2-yl]-1-methylurea is sourced from PubChem (CID 123377683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).