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

C13H13F3N2 — CID 175005463

IUPAC4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(c2cccc(C(F)(F)F)c2)=CC1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(17,18)7-5-9/h1-6,8H,7,17-18H2
InChIKeySMJXHVWNLGAQQQ-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.66
Rot. Bonds1

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

4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine (PubChem CID 175005463) has the molecular formula C13H13F3N2 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
PubChem CID175005463
Molecular FormulaC13H13F3N2
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(c2cccc(C(F)(F)F)c2)=CC1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(17,18)7-5-9/h1-6,8H,7,17-18H2
InChIKeySMJXHVWNLGAQQQ-UHFFFAOYSA-N
XLogP2.66
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
CID 87814236
1-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-bis(trifluoromethyl)benzene
CID 170400424
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride
CID 69104746
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
2-chloro-5-[3-(trifluoromethyl)phenyl]aniline
CID 62909928
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
5-[3-(trifluoromethyl)phenyl]pyridazin-4-amine
CID 117127400
trihydroxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90174149
4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
CID 152526557
1-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]cyclobutane-1,3-diamine
CID 129216220
1-[(1R,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]cyclobutane-1,3-diamine
CID 129216221

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine (CID 175005463) is 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC(c2cccc(C(F)(F)F)c2)=CC1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
The InChIKey is SMJXHVWNLGAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(17,18)7-5-9/h1-6,8H,7,17-18H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine has a molecular weight of 254.26 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 175005463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).