3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine

C12H17F2N — CID 131977013

IUPAC3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine
SMILESC=C(N)CC1(C)C=CC=C(CC(F)F)C1
InChIInChI=1S/C12H17F2N/c1-9(15)7-12(2)5-3-4-10(8-12)6-11(13)14/h3-5,11H,1,6-8,15H2,2H3
InChIKeyPHFJBKGFCQVDBJ-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.40
Rot. Bonds4

About 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine

3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine (PubChem CID 131977013) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine
PubChem CID131977013
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine
SMILESC=C(N)CC1(C)C=CC=C(CC(F)F)C1
InChIInChI=1S/C12H17F2N/c1-9(15)7-12(2)5-3-4-10(8-12)6-11(13)14/h3-5,11H,1,6-8,15H2,2H3
InChIKeyPHFJBKGFCQVDBJ-UHFFFAOYSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5,6-Bis(2,2,2-trifluoroethyl)-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 88001103
5,6-Dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 89073739
(1Z,3Z)-3-methyl-1-[1-(trifluoromethyl)cyclobutyl]hexa-1,3,5-trien-1-amine
CID 89170109
(6R)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylcyclohexa-1,3-dien-1-amine
CID 89555619
4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine
CID 118311879
(5Z)-3-(2,2-difluoropropyl)-4-methylocta-1,5,7-trien-2-amine
CID 131995515
1-(4,4-Difluorocyclohexyl)prop-1-en-1-amine;ethane
CID 143704763
6,6-difluoro-5-methylidene-3-[(Z)-prop-1-enyl]oct-1-en-2-amine;propane
CID 145030852
1-fluoro-8a-methyl-1H-naphthalen-2-amine
CID 146232934
(3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
CID 146245326
(1E,3E)-4-(1,1-difluoroethyl)-6-methylcycloocta-1,3-dien-1-amine
CID 146245333
4-Fluoro-3-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-amine
CID 146251037

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine?
The IUPAC name of 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine (CID 131977013) is 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine.
What is the SMILES notation for 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine?
The canonical SMILES for 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine is C=C(N)CC1(C)C=CC=C(CC(F)F)C1.
What is the InChIKey of 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine?
The InChIKey is PHFJBKGFCQVDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-9(15)7-12(2)5-3-4-10(8-12)6-11(13)14/h3-5,11H,1,6-8,15H2,2H3.
What are the key properties of 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine?
3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine has a molecular weight of 213.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-difluoroethyl)-1-methylcyclohexa-2,4-dien-1-yl]prop-1-en-2-amine is sourced from PubChem (CID 131977013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).