1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea

C16H15F3N2O — CID 52592652

IUPAC1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H15F3N2O/c1-11(12-5-3-2-4-6-12)20-15(22)21-14-9-7-13(8-10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyRSRUKKAYNFZYGD-NSHDSACASA-N
MW308.30 g/mol
LogP4.59
Rot. Bonds3

About 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 52592652) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID52592652
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H15F3N2O/c1-11(12-5-3-2-4-6-12)20-15(22)21-14-9-7-13(8-10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyRSRUKKAYNFZYGD-NSHDSACASA-N
XLogP4.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
N-[3-[(1R)-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]phenyl]acetamide
CID 51944566
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57063171
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
3-(1-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109020331
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
N-[(1S,2S)-1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-2-phenylacetamide
CID 70268536
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-naphthalen-2-yl-3-(1-phenylethyl)urea
CID 78400043
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 52592652) is 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea is C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RSRUKKAYNFZYGD-NSHDSACASA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-11(12-5-3-2-4-6-12)20-15(22)21-14-9-7-13(8-10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 308.30 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52592652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).