(1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde

C14H13F3O — CID 11184358

IUPAC(1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde
SMILESC[C@@H]1C=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1C=O
InChIInChI=1S/C14H13F3O/c1-9-6-11(7-12(9)8-18)10-2-4-13(5-3-10)14(15,16)17/h2-6,8-9,12H,7H2,1H3/t9-,12-/m1/s1
InChIKeyXUZNZAWCNGBQPP-BXKDBHETSA-N
MW254.25 g/mol
LogP3.94
Rot. Bonds2

About (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde

(1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde (PubChem CID 11184358) has the molecular formula C14H13F3O and a molecular weight of 254.25 g/mol. Its IUPAC name is (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde
PubChem CID11184358
Molecular FormulaC14H13F3O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name(1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde
SMILESC[C@@H]1C=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1C=O
InChIInChI=1S/C14H13F3O/c1-9-6-11(7-12(9)8-18)10-2-4-13(5-3-10)14(15,16)17/h2-6,8-9,12H,7H2,1H3/t9-,12-/m1/s1
InChIKeyXUZNZAWCNGBQPP-BXKDBHETSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917692
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
3-[4-(trifluoromethyl)phenyl]cyclohept-2-en-1-ol
CID 107383582
1-[(3R)-3,4-dimethylcyclopentyl]-4-(trifluoromethyl)benzene
CID 118423626
1,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine;formamide
CID 175101882
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 162584512
1-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511
2,2-difluoro-2-[4-(trifluoromethyl)phenoxy]acetaldehyde
CID 174144064

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde?
The IUPAC name of (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde (CID 11184358) is (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde?
The canonical SMILES for (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde is C[C@@H]1C=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1C=O.
What is the InChIKey of (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde?
The InChIKey is XUZNZAWCNGBQPP-BXKDBHETSA-N. The full InChI is InChI=1S/C14H13F3O/c1-9-6-11(7-12(9)8-18)10-2-4-13(5-3-10)14(15,16)17/h2-6,8-9,12H,7H2,1H3/t9-,12-/m1/s1.
What are the key properties of (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde?
(1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde has a molecular weight of 254.25 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbaldehyde is sourced from PubChem (CID 11184358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).