4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline

C12H14FN — CID 143736258

IUPAC4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
SMILESC=C/C=C(\C)Nc1ccc(F)c(C)c1
InChIInChI=1S/C12H14FN/c1-4-5-10(3)14-11-6-7-12(13)9(2)8-11/h4-8,14H,1H2,2-3H3/b10-5+
InChIKeyAMUBECKVRJHFES-BJMVGYQFSA-N
MW191.25 g/mol
LogP3.64
Rot. Bonds3

About 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline

4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline (PubChem CID 143736258) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
PubChem CID143736258
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
SMILESC=C/C=C(\C)Nc1ccc(F)c(C)c1
InChIInChI=1S/C12H14FN/c1-4-5-10(3)14-11-6-7-12(13)9(2)8-11/h4-8,14H,1H2,2-3H3/b10-5+
InChIKeyAMUBECKVRJHFES-BJMVGYQFSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methyl-N-prop-1-en-2-ylaniline
CID 142248112
4-fluoro-3-methyl-N-prop-1-en-2-ylaniline;molecular hydrogen
CID 145121367
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 2951689
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884
4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 166780248
ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline
CID 143826394
1-(4-ethylphenyl)ethanone;4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline;N-methyl-N-[(Z)-2-(propan-2-ylideneamino)but-2-enyl]heptan-4-amine;2-methylprop-1-ene
CID 143736264
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
The IUPAC name of 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline (CID 143736258) is 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
The canonical SMILES for 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline is C=C/C=C(\C)Nc1ccc(F)c(C)c1.
What is the InChIKey of 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
The InChIKey is AMUBECKVRJHFES-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H14FN/c1-4-5-10(3)14-11-6-7-12(13)9(2)8-11/h4-8,14H,1H2,2-3H3/b10-5+.
What are the key properties of 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline has a molecular weight of 191.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline is sourced from PubChem (CID 143736258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).