2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol

C12H25F2NO — CID 155451210

IUPAC2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol
SMILESCCCCCC(C)(C)NCCC(F)(F)CO
InChIInChI=1S/C12H25F2NO/c1-4-5-6-7-11(2,3)15-9-8-12(13,14)10-16/h15-16H,4-10H2,1-3H3
InChIKeyQRSFBGZEVVTNAM-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.95
Rot. Bonds9

About 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol

2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol (PubChem CID 155451210) has the molecular formula C12H25F2NO and a molecular weight of 237.33 g/mol. Its IUPAC name is 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol
PubChem CID155451210
Molecular FormulaC12H25F2NO
Molecular Weight237.33 g/mol
Exact Mass237.19
IUPAC Name2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol
SMILESCCCCCC(C)(C)NCCC(F)(F)CO
InChIInChI=1S/C12H25F2NO/c1-4-5-6-7-11(2,3)15-9-8-12(13,14)10-16/h15-16H,4-10H2,1-3H3
InChIKeyQRSFBGZEVVTNAM-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Tert-butylamino)-3,3-difluorobutan-1-ol
CID 147517434
4-(Tert-butylamino)-2,2-difluorobutan-1-ol
CID 153299927
2,2-Difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol
CID 155450799
3,3-Difluoro-4-(5-methylundecan-5-ylamino)butan-1-ol
CID 155451069
3,3-Difluoro-5-(3-methylhexan-3-ylamino)pentan-1-ol
CID 155451240
2,2-Difluoro-4-(3-methylhexan-3-ylamino)butan-1-ol
CID 155451312
2-Propyl-2-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 61044740
2-Ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexan-1-ol
CID 61044923
2-Methyl-2-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 61045280
2-Methyl-2-(2,2,2-trifluoroethylamino)nonan-1-ol
CID 61045467
2-Methyl-2-(2,2,2-trifluoroethylamino)octan-1-ol
CID 61046763
2-Ethyl-2-(2,2,2-trifluoroethylamino)hexan-1-ol
CID 63951259

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol?
The IUPAC name of 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol (CID 155451210) is 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol.
What is the SMILES notation for 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol?
The canonical SMILES for 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol is CCCCCC(C)(C)NCCC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol?
The InChIKey is QRSFBGZEVVTNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2NO/c1-4-5-6-7-11(2,3)15-9-8-12(13,14)10-16/h15-16H,4-10H2,1-3H3.
What are the key properties of 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol?
2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol has a molecular weight of 237.33 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(2-methylheptan-2-ylamino)butan-1-ol is sourced from PubChem (CID 155451210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).