[3-methyl-5-(trifluoromethyl)phenyl]methanediamine

C9H11F3N2 — CID 156527532

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
SMILESCc1cc(C(N)N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H11F3N2/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12/h2-4,8H,13-14H2,1H3
InChIKeyDMTIRVIKVRBRAM-UHFFFAOYSA-N
MW204.20 g/mol
LogP1.93
Rot. Bonds1

About [3-methyl-5-(trifluoromethyl)phenyl]methanediamine

[3-methyl-5-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156527532) has the molecular formula C9H11F3N2 and a molecular weight of 204.20 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
PubChem CID156527532
Molecular FormulaC9H11F3N2
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
SMILESCc1cc(C(N)N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H11F3N2/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12/h2-4,8H,13-14H2,1H3
InChIKeyDMTIRVIKVRBRAM-UHFFFAOYSA-N
XLogP1.93
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.93
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

1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
(1S)-N-ethyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 58900711
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]cyclopropanamine
CID 118313294
N-methyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 59711097
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methanamine
CID 43100339
3-methyl-5-(trifluoromethyl)benzamide
CID 2775571
bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603392

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methanediamine (CID 156527532) is [3-methyl-5-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methanediamine is Cc1cc(C(N)N)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is DMTIRVIKVRBRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12/h2-4,8H,13-14H2,1H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methanediamine?
[3-methyl-5-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 204.20 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).