(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine

C12H18F2N2O — CID 171225688

IUPAC(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H18F2N2O/c13-12(14)17-10-5-3-4-9(8-10)11(16)6-1-2-7-15/h3-5,8,11-12H,1-2,6-7,15-16H2/t11-/m0/s1
InChIKeyVNRUZBTUIFATKI-NSHDSACASA-N
MW244.29 g/mol
LogP2.42
Rot. Bonds7

About (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine

(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine (PubChem CID 171225688) has the molecular formula C12H18F2N2O and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
PubChem CID171225688
Molecular FormulaC12H18F2N2O
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H18F2N2O/c13-12(14)17-10-5-3-4-9(8-10)11(16)6-1-2-7-15/h3-5,8,11-12H,1-2,6-7,15-16H2/t11-/m0/s1
InChIKeyVNRUZBTUIFATKI-NSHDSACASA-N
XLogP2.42
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
CID 171228173
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171206167
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171206168
(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine
CID 171225720
1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
(1R)-1-(3-phenylmethoxyphenyl)pentane-1,5-diamine
CID 171211255
1-[3-(difluoromethoxy)phenyl]-4-(oxolan-2-yl)butan-1-amine
CID 104993455
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine (CID 171225688) is (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine is NCCCC[C@H](N)c1cccc(OC(F)F)c1.
What is the InChIKey of (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine?
The InChIKey is VNRUZBTUIFATKI-NSHDSACASA-N. The full InChI is InChI=1S/C12H18F2N2O/c13-12(14)17-10-5-3-4-9(8-10)11(16)6-1-2-7-15/h3-5,8,11-12H,1-2,6-7,15-16H2/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine?
(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine has a molecular weight of 244.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171225688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).