4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine

C7H9F3N2 — CID 118509821

IUPAC4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(N)CCC(C(F)(F)F)=C1
InChIInChI=1S/C7H9F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h3H,1-2,11-12H2
InChIKeyGGQNRSJPEOHDNS-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.40
Rot. Bonds

About 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine

4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine (PubChem CID 118509821) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine
PubChem CID118509821
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(N)CCC(C(F)(F)F)=C1
InChIInChI=1S/C7H9F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h3H,1-2,11-12H2
InChIKeyGGQNRSJPEOHDNS-UHFFFAOYSA-N
XLogP1.40
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Fluoromethyl)cyclohexa-1,3-dien-1-amine
CID 57861961
5-Fluoro-4-methylcyclohexa-1,3-dien-1-amine
CID 68231402
3-(Trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 70669625
5-(Trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 129106630
(3Z,5Z)-9,9,10,10,10-pentafluoro-2-methyldeca-1,3,5-triene-3,6-diamine
CID 138702916
2-Fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 138712176
5-(Difluoromethyl)cyclohexa-2,4-diene-1,1-diamine
CID 140280710
5,5-Difluorocyclohexa-1,3-diene-1,2-diamine
CID 140991351
4-(Trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 142922894
4-Fluorocyclohexa-1,3-diene-1,2-diamine
CID 143955344
1,6-Bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine
CID 144954442
3-Fluoro-4-methylcyclohexa-1,3-dien-1-amine
CID 145196162

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine (CID 118509821) is 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine is NC1=C(N)CCC(C(F)(F)F)=C1.
What is the InChIKey of 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine?
The InChIKey is GGQNRSJPEOHDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h3H,1-2,11-12H2.
What are the key properties of 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine?
4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine has a molecular weight of 178.16 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 118509821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).