4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine

C9H9F6N — CID 138511956

IUPAC4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCC1C(C(F)(F)F)=CC(N)=CC1C(F)(F)F
InChIInChI=1S/C9H9F6N/c1-4-6(8(10,11)12)2-5(16)3-7(4)9(13,14)15/h2-4,6H,16H2,1H3
InChIKeyIAVDTHZHBJKVJX-UHFFFAOYSA-N
MW245.17 g/mol
LogP3.15
Rot. Bonds

About 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine

4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 138511956) has the molecular formula C9H9F6N and a molecular weight of 245.17 g/mol. Its IUPAC name is 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID138511956
Molecular FormulaC9H9F6N
Molecular Weight245.17 g/mol
Exact Mass245.06
IUPAC Name4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCC1C(C(F)(F)F)=CC(N)=CC1C(F)(F)F
InChIInChI=1S/C9H9F6N/c1-4-6(8(10,11)12)2-5(16)3-7(4)9(13,14)15/h2-4,6H,16H2,1H3
InChIKeyIAVDTHZHBJKVJX-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 138511956) is 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine is CC1C(C(F)(F)F)=CC(N)=CC1C(F)(F)F.
What is the InChIKey of 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is IAVDTHZHBJKVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N/c1-4-6(8(10,11)12)2-5(16)3-7(4)9(13,14)15/h2-4,6H,16H2,1H3.
What are the key properties of 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 245.17 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 138511956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).