1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

C17H25F3N2O — CID 175464376

IUPAC1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCCCCCC(C)NC(=O)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H25F3N2O/c1-4-5-6-8-12(2)21-16(23)22-13(3)14-9-7-10-15(11-14)17(18,19)20/h7,9-13H,4-6,8H2,1-3H3,(H2,21,22,23)
InChIKeyHRQBBHJCPYNJFA-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.03
Rot. Bonds7

About 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 175464376) has the molecular formula C17H25F3N2O and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID175464376
Molecular FormulaC17H25F3N2O
Molecular Weight330.39 g/mol
Exact Mass330.19
IUPAC Name1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCCCCCC(C)NC(=O)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H25F3N2O/c1-4-5-6-8-12(2)21-16(23)22-13(3)14-9-7-10-15(11-14)17(18,19)20/h7,9-13H,4-6,8H2,1-3H3,(H2,21,22,23)
InChIKeyHRQBBHJCPYNJFA-UHFFFAOYSA-N
XLogP5.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
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1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
2-amino-2-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
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2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
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1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
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N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 43699818
2,2,3,3-tetrafluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 103732062
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
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ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 175464376) is 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is CCCCCC(C)NC(=O)NC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is HRQBBHJCPYNJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O/c1-4-5-6-8-12(2)21-16(23)22-13(3)14-9-7-10-15(11-14)17(18,19)20/h7,9-13H,4-6,8H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 330.39 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 175464376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).