(2,3,6-trifluoro-5-methoxyphenyl)methanamine

C8H8F3NO — CID 117282112

IUPAC(2,3,6-trifluoro-5-methoxyphenyl)methanamine
SMILESCOc1cc(F)c(F)c(CN)c1F
InChIInChI=1S/C8H8F3NO/c1-13-6-2-5(9)7(10)4(3-12)8(6)11/h2H,3,12H2,1H3
InChIKeyNYWXLXQIXMCFFO-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.57
Rot. Bonds2

About (2,3,6-trifluoro-5-methoxyphenyl)methanamine

(2,3,6-trifluoro-5-methoxyphenyl)methanamine (PubChem CID 117282112) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is (2,3,6-trifluoro-5-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(2,3,6-trifluoro-5-methoxyphenyl)methanamine
PubChem CID117282112
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name(2,3,6-trifluoro-5-methoxyphenyl)methanamine
SMILESCOc1cc(F)c(F)c(CN)c1F
InChIInChI=1S/C8H8F3NO/c1-13-6-2-5(9)7(10)4(3-12)8(6)11/h2H,3,12H2,1H3
InChIKeyNYWXLXQIXMCFFO-UHFFFAOYSA-N
XLogP1.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-2-amine
CID 117337721
2-(aminomethyl)-6-chloro-3-fluoro-4-methoxyphenol
CID 84778833
2-(2,3-difluoro-5,6-dimethoxyphenyl)acetic acid
CID 117335777
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381
3-(2-fluoro-3,5,6-trimethoxyphenyl)propan-1-amine
CID 117359859
3-(3-chloro-2,4-difluoro-6-methoxyphenyl)propan-1-amine
CID 84797782
CID 87823096
CID 87823096
(2-fluoro-6-methoxyphenyl)methanamine
CID 40786958
2-[(1-aminocyclopropyl)methyl]-3,4-difluoro-6-methoxyphenol
CID 117329978
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
(2,6-difluoro-4-methoxyphenyl)methanamine;hydrochloride
CID 162342560

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluoro-5-methoxyphenyl)methanamine?
The IUPAC name of (2,3,6-trifluoro-5-methoxyphenyl)methanamine (CID 117282112) is (2,3,6-trifluoro-5-methoxyphenyl)methanamine.
What is the SMILES notation for (2,3,6-trifluoro-5-methoxyphenyl)methanamine?
The canonical SMILES for (2,3,6-trifluoro-5-methoxyphenyl)methanamine is COc1cc(F)c(F)c(CN)c1F.
What is the InChIKey of (2,3,6-trifluoro-5-methoxyphenyl)methanamine?
The InChIKey is NYWXLXQIXMCFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-13-6-2-5(9)7(10)4(3-12)8(6)11/h2H,3,12H2,1H3.
What are the key properties of (2,3,6-trifluoro-5-methoxyphenyl)methanamine?
(2,3,6-trifluoro-5-methoxyphenyl)methanamine has a molecular weight of 191.15 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluoro-5-methoxyphenyl)methanamine is sourced from PubChem (CID 117282112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).