1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine

C16H17F2N — CID 130239522

IUPAC1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine
SMILESC=C(N)c1ccc(C2C=CC(F)=CC2F)cc1CC
InChIInChI=1S/C16H17F2N/c1-3-11-8-12(4-6-14(11)10(2)19)15-7-5-13(17)9-16(15)18/h4-9,15-16H,2-3,19H2,1H3
InChIKeySHQQNYLFMUHPQH-UHFFFAOYSA-N
MW261.31 g/mol
LogP4.02
Rot. Bonds3

About 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine

1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine (PubChem CID 130239522) has the molecular formula C16H17F2N and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine.

Molecular Properties

Compound Name1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine
PubChem CID130239522
Molecular FormulaC16H17F2N
Molecular Weight261.31 g/mol
Exact Mass261.13
IUPAC Name1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine
SMILESC=C(N)c1ccc(C2C=CC(F)=CC2F)cc1CC
InChIInChI=1S/C16H17F2N/c1-3-11-8-12(4-6-14(11)10(2)19)15-7-5-13(17)9-16(15)18/h4-9,15-16H,2-3,19H2,1H3
InChIKeySHQQNYLFMUHPQH-UHFFFAOYSA-N
XLogP4.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 54569560
Diaminodixylylmethan
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2-Methyl-5-(trifluoromethyl)benzylamine
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine?
The IUPAC name of 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine (CID 130239522) is 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine.
What is the SMILES notation for 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine?
The canonical SMILES for 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine is C=C(N)c1ccc(C2C=CC(F)=CC2F)cc1CC.
What is the InChIKey of 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine?
The InChIKey is SHQQNYLFMUHPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N/c1-3-11-8-12(4-6-14(11)10(2)19)15-7-5-13(17)9-16(15)18/h4-9,15-16H,2-3,19H2,1H3.
What are the key properties of 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine?
1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine has a molecular weight of 261.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine is sourced from PubChem (CID 130239522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).