(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride

C12H18ClF2NO — CID 171230995

IUPAC(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1ccccc1OC(F)F.Cl
InChIInChI=1S/C12H17F2NO.ClH/c1-3-8(2)11(15)9-6-4-5-7-10(9)16-12(13)14;/h4-8,11-12H,3,15H2,1-2H3;1H/t8?,11-;/m0./s1
InChIKeyYYPOIQXZJWWHJJ-YCFJOMISSA-N
MW265.73 g/mol
LogP3.76
Rot. Bonds5

About (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride

(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride (PubChem CID 171230995) has the molecular formula C12H18ClF2NO and a molecular weight of 265.73 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
PubChem CID171230995
Molecular FormulaC12H18ClF2NO
Molecular Weight265.73 g/mol
Exact Mass265.10
IUPAC Name(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1ccccc1OC(F)F.Cl
InChIInChI=1S/C12H17F2NO.ClH/c1-3-8(2)11(15)9-6-4-5-7-10(9)16-12(13)14;/h4-8,11-12H,3,15H2,1-2H3;1H/t8?,11-;/m0./s1
InChIKeyYYPOIQXZJWWHJJ-YCFJOMISSA-N
XLogP3.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-(difluoromethoxy)phenyl]butan-2-ol
CID 171264497
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
(1R)-1-[2-(difluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171211366
(2S)-2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 119285586
(1S)-1-[2-(difluoromethoxy)phenyl]ethane-1,2-diamine
CID 66517155
1-(1-chloroethyl)-2-(difluoromethoxy)benzene
CID 43114935
(1R)-2-methyl-1-naphthalen-1-ylbutan-1-amine;hydrochloride
CID 171212055
(1S)-1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171250237
(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171218798
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpentan-3-amine
CID 43787074
(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171211394
1-[2-(difluoromethoxy)phenyl]-N',N'-dipropylethane-1,2-diamine
CID 16794692

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride (CID 171230995) is (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1ccccc1OC(F)F.Cl.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride?
The InChIKey is YYPOIQXZJWWHJJ-YCFJOMISSA-N. The full InChI is InChI=1S/C12H17F2NO.ClH/c1-3-8(2)11(15)9-6-4-5-7-10(9)16-12(13)14;/h4-8,11-12H,3,15H2,1-2H3;1H/t8?,11-;/m0./s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride?
(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride has a molecular weight of 265.73 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171230995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).