1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C16H21F3N2O3 — CID 111103548

IUPAC1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)NCC(O)COCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-10-2-5-12(6-14(10)16(17,18)19)21-15(23)20-7-13(22)9-24-8-11-3-4-11/h2,5-6,11,13,22H,3-4,7-9H2,1H3,(H2,20,21,23)
InChIKeyFHFNKJWFUAQHTN-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.92
Rot. Bonds7

About 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 111103548) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID111103548
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)NCC(O)COCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-10-2-5-12(6-14(10)16(17,18)19)21-15(23)20-7-13(22)9-24-8-11-3-4-11/h2,5-6,11,13,22H,3-4,7-9H2,1H3,(H2,20,21,23)
InChIKeyFHFNKJWFUAQHTN-UHFFFAOYSA-N
XLogP2.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 94797817
1-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 94801888
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(4-ethylphenyl)urea
CID 111103447
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(2,4,6-trimethylphenyl)urea
CID 111103394
1-(3-chlorophenyl)-3-[(2R)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94800612
1-(4-cyanophenyl)-3-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94798536
1-(4-cyanophenyl)-3-[3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 47090168
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(1-propylindol-6-yl)urea
CID 111474965
1-(cyclopropylmethoxy)-3-[4-fluoro-3-(trifluoromethyl)anilino]propan-2-ol
CID 61228034
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[(2,4-dimethylphenyl)methyl]urea
CID 110911367
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
1-(3-bromo-4-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 55200974

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 111103548) is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)NCC(O)COCC2CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FHFNKJWFUAQHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-10-2-5-12(6-14(10)16(17,18)19)21-15(23)20-7-13(22)9-24-8-11-3-4-11/h2,5-6,11,13,22H,3-4,7-9H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 346.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 111103548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).