(3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine

C9H13F2NO — CID 142775523

IUPAC(3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine
SMILESCOC1C(CN)=CC(F)=CC1(C)F
InChIInChI=1S/C9H13F2NO/c1-9(11)4-7(10)3-6(5-12)8(9)13-2/h3-4,8H,5,12H2,1-2H3
InChIKeyZCYHMARXVULCOD-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.48
Rot. Bonds2

About (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine

(3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 142775523) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Name(3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine
PubChem CID142775523
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name(3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine
SMILESCOC1C(CN)=CC(F)=CC1(C)F
InChIInChI=1S/C9H13F2NO/c1-9(11)4-7(10)3-6(5-12)8(9)13-2/h3-4,8H,5,12H2,1-2H3
InChIKeyZCYHMARXVULCOD-UHFFFAOYSA-N
XLogP1.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine (CID 142775523) is (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine is COC1C(CN)=CC(F)=CC1(C)F.
What is the InChIKey of (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is ZCYHMARXVULCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-9(11)4-7(10)3-6(5-12)8(9)13-2/h3-4,8H,5,12H2,1-2H3.
What are the key properties of (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
(3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 189.20 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-6-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 142775523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).