(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride

C11H17ClF2N2O — CID 171206110

IUPAC(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H16F2N2O.ClH/c12-11(13)16-9-4-1-3-8(7-9)10(15)5-2-6-14;/h1,3-4,7,10-11H,2,5-6,14-15H2;1H/t10-;/m1./s1
InChIKeyVXVYNQCGBJLNAG-HNCPQSOCSA-N
MW266.72 g/mol
LogP2.45
Rot. Bonds6

About (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride

(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride (PubChem CID 171206110) has the molecular formula C11H17ClF2N2O and a molecular weight of 266.72 g/mol. Its IUPAC name is (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
PubChem CID171206110
Molecular FormulaC11H17ClF2N2O
Molecular Weight266.72 g/mol
Exact Mass266.10
IUPAC Name(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H16F2N2O.ClH/c12-11(13)16-9-4-1-3-8(7-9)10(15)5-2-6-14;/h1,3-4,7,10-11H,2,5-6,14-15H2;1H/t10-;/m1./s1
InChIKeyVXVYNQCGBJLNAG-HNCPQSOCSA-N
XLogP2.45
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171225688
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822
(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine
CID 171225720
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
CID 171228173
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171206168
1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171206167
(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171230857
1-[3-(difluoromethoxy)phenyl]-4-(oxolan-2-yl)butan-1-amine
CID 104993455

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride (CID 171206110) is (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride is Cl.NCCC[C@@H](N)c1cccc(OC(F)F)c1.
What is the InChIKey of (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The InChIKey is VXVYNQCGBJLNAG-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H16F2N2O.ClH/c12-11(13)16-9-4-1-3-8(7-9)10(15)5-2-6-14;/h1,3-4,7,10-11H,2,5-6,14-15H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride has a molecular weight of 266.72 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171206110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).