4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one

C16H20F3NO — CID 129355632

IUPAC4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC[C@H](c2ccccc2)C1
InChIInChI=1S/C16H20F3NO/c17-16(18,19)10-9-15(21)20-11-5-4-8-14(12-20)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/t14-/m0/s1
InChIKeyMPDSZUSGUCHBMS-AWEZNQCLSA-N
MW299.34 g/mol
LogP4.13
Rot. Bonds3

About 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one (PubChem CID 129355632) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
PubChem CID129355632
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC[C@H](c2ccccc2)C1
InChIInChI=1S/C16H20F3NO/c17-16(18,19)10-9-15(21)20-11-5-4-8-14(12-20)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/t14-/m0/s1
InChIKeyMPDSZUSGUCHBMS-AWEZNQCLSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
CID 121017043
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 146000553
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one (CID 129355632) is 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCCC[C@H](c2ccccc2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one?
The InChIKey is MPDSZUSGUCHBMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20F3NO/c17-16(18,19)10-9-15(21)20-11-5-4-8-14(12-20)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/t14-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one has a molecular weight of 299.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one is sourced from PubChem (CID 129355632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).