1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea

C16H16ClFN2O — CID 51945133

IUPAC1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCc1cc(F)ccc1NC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClFN2O/c1-10-8-14(18)6-7-15(10)20-16(21)19-11(2)12-4-3-5-13(17)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m0/s1
InChIKeyBPHGFIJKDWUULA-NSHDSACASA-N
MW306.77 g/mol
LogP4.67
Rot. Bonds3

About 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea

1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea (PubChem CID 51945133) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea
PubChem CID51945133
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCc1cc(F)ccc1NC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClFN2O/c1-10-8-14(18)6-7-15(10)20-16(21)19-11(2)12-4-3-5-13(17)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m0/s1
InChIKeyBPHGFIJKDWUULA-NSHDSACASA-N
XLogP4.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 51944325
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 51944133
1-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168567
1-(5-fluoro-2-methylphenyl)-3-[(1S)-1-phenylethyl]urea
CID 51944551
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
N-(2-chloro-4-fluorophenyl)-2-[1-(3-chlorophenyl)ethylamino]propanamide
CID 78636483
1-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 27868351
1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116733
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea (CID 51945133) is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea is Cc1cc(F)ccc1NC(=O)N[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea?
The InChIKey is BPHGFIJKDWUULA-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClFN2O/c1-10-8-14(18)6-7-15(10)20-16(21)19-11(2)12-4-3-5-13(17)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea?
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea has a molecular weight of 306.77 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 51945133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).