N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine

C9H13F2N — CID 118618028

IUPACN-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine
SMILESCCNC1=CC(C(C(=C1)F)C)F
InChIInChI=1S/C9H13F2N/c1-3-12-7-4-8(10)6(2)9(11)5-7/h4-6,8,12H,3H2,1-2H3
InChIKeyLYWDCHSLYHBJQR-UHFFFAOYSA-N
MW173.20 g/mol
LogP2.30
Rot. Bonds2

About N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine

N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine (PubChem CID 118618028) has the molecular formula C9H13F2N and a molecular weight of 173.20 g/mol. Its IUPAC name is N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine
PubChem CID118618028
Molecular FormulaC9H13F2N
Molecular Weight173.20 g/mol
Exact Mass173.10
IUPAC NameN-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine
SMILESCCNC1=CC(C(C(=C1)F)C)F
InChIInChI=1S/C9H13F2N/c1-3-12-7-4-8(10)6(2)9(11)5-7/h4-6,8,12H,3H2,1-2H3
InChIKeyLYWDCHSLYHBJQR-UHFFFAOYSA-N
XLogP2.30
TPSA12.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity221

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-6-fluoro-N,3-dimethylcyclohexa-1,5-dien-1-amine
CID 67991642
2-[(Z)-1-fluorobut-1-enyl]-3a,7a-dihydro-1H-indole
CID 68403127
N-ethyl-3-fluorocyclohexa-1,3-dien-1-amine
CID 70333081
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
N-ethyl-4-fluorocyclohexa-1,5-dien-1-amine
CID 89313772
4-fluoro-N,6-dimethylcyclohexa-1,3-dien-1-amine
CID 89357788
(Z)-2-amino-2-[4-(ethylamino)cyclohexa-2,4-dien-1-yl]-1-fluoroethenethiol
CID 89426011
6-(1,1-Difluoroethyl)-3-methyl-1,2-dihydropyridine
CID 122429849
6-Propan-2-yl-2-(trifluoromethyl)-1,2-dihydropyridine
CID 126671560
6-Methyl-4-(trifluoromethyl)-1,2,3,4-tetrahydropyridine
CID 126694523
2,6-difluoro-4-methyl-N-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 130223402
(Z)-N-(1-fluoroprop-2-enyl)-5-methylhex-2-en-2-amine
CID 130233741

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine (CID 118618028) is N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine is CCNC1=CC(C(C(=C1)F)C)F.
What is the InChIKey of N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is LYWDCHSLYHBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N/c1-3-12-7-4-8(10)6(2)9(11)5-7/h4-6,8,12H,3H2,1-2H3.
What are the key properties of N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine?
N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 173.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 118618028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).