2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline

C21H24FNO — CID 174752961

IUPAC2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1.O=C1CCCC1=Cc1ccc(F)cc1
InChIInChI=1S/C12H11FO.C9H13N/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;1-8-4-6-9(7-5-8)10(2)3/h4-8H,1-3H2;4-7H,1-3H3
InChIKeyBOLMQRMUPNUNIV-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.02
Rot. Bonds2

About 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline

2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline (PubChem CID 174752961) has the molecular formula C21H24FNO and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
PubChem CID174752961
Molecular FormulaC21H24FNO
Molecular Weight325.43 g/mol
Exact Mass325.18
IUPAC Name2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1.O=C1CCCC1=Cc1ccc(F)cc1
InChIInChI=1S/C12H11FO.C9H13N/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;1-8-4-6-9(7-5-8)10(2)3/h4-8H,1-3H2;4-7H,1-3H3
InChIKeyBOLMQRMUPNUNIV-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
CID 174753342
cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one
CID 158989838
(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
2-[[4-(dimethoxyamino)phenyl]methylidene]cyclopentan-1-one
CID 174576887
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
CID 127027866
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 3808078
(2E)-2-[(4-ethylphenyl)methylidene]cyclopentan-1-one
CID 122707370
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
3-[(4-fluorophenyl)methylidene]piperidin-2-one
CID 57351446

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
The IUPAC name of 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline (CID 174752961) is 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline.
What is the SMILES notation for 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
The canonical SMILES for 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline is Cc1ccc(N(C)C)cc1.O=C1CCCC1=Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
The InChIKey is BOLMQRMUPNUNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO.C9H13N/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;1-8-4-6-9(7-5-8)10(2)3/h4-8H,1-3H2;4-7H,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline has a molecular weight of 325.43 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline is sourced from PubChem (CID 174752961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).