[3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine

C12H17F2NO — CID 81293219

IUPAC[3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine
SMILESCCC(C)(C)Oc1c(F)cc(CN)cc1F
InChIInChI=1S/C12H17F2NO/c1-4-12(2,3)16-11-9(13)5-8(7-15)6-10(11)14/h5-6H,4,7,15H2,1-3H3
InChIKeyKXIRMQGOPMLSCN-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.99
Rot. Bonds4

About [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine

[3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine (PubChem CID 81293219) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine
PubChem CID81293219
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name[3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine
SMILESCCC(C)(C)Oc1c(F)cc(CN)cc1F
InChIInChI=1S/C12H17F2NO/c1-4-12(2,3)16-11-9(13)5-8(7-15)6-10(11)14/h5-6H,4,7,15H2,1-3H3
InChIKeyKXIRMQGOPMLSCN-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-5-iodo-4-methoxyphenyl)methanamine
CID 171010748
[3,5-difluoro-4-(2-methylpropoxy)phenyl]methanamine
CID 79886822
[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine
CID 104647126
3,4-difluoro-2-(2-methylbutan-2-yloxy)aniline
CID 62533760
[4-fluoro-3-(2-methylbutan-2-yloxymethyl)phenyl]methanamine
CID 28996271
5-ethyl-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 56617585
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
[3,5-difluoro-4-(4-methylphenoxy)phenyl]methanamine
CID 63077354
4-(aminomethyl)-2,6-difluoro-N-propylaniline
CID 81293797
(3,4,5-trifluorophenyl)methanamine;hydrochloride
CID 86064922
[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
CID 81294772
5-fluoro-4-methyl-2-(2-methylbutan-2-yloxy)aniline
CID 103590975

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine?
The IUPAC name of [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine (CID 81293219) is [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine.
What is the SMILES notation for [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine?
The canonical SMILES for [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine is CCC(C)(C)Oc1c(F)cc(CN)cc1F.
What is the InChIKey of [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine?
The InChIKey is KXIRMQGOPMLSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-4-12(2,3)16-11-9(13)5-8(7-15)6-10(11)14/h5-6H,4,7,15H2,1-3H3.
What are the key properties of [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine?
[3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine has a molecular weight of 229.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(2-methylbutan-2-yloxy)phenyl]methanamine is sourced from PubChem (CID 81293219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).