3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol

C14H19F2NO — CID 104860420

IUPAC3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol
SMILESCc1ccc(C(NCC(F)(F)CO)C2CC2)cc1
InChIInChI=1S/C14H19F2NO/c1-10-2-4-11(5-3-10)13(12-6-7-12)17-8-14(15,16)9-18/h2-5,12-13,17-18H,6-9H2,1H3
InChIKeyDGQAETPFOHYBMI-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.66
Rot. Bonds6

About 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol

3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol (PubChem CID 104860420) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol
PubChem CID104860420
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol
SMILESCc1ccc(C(NCC(F)(F)CO)C2CC2)cc1
InChIInChI=1S/C14H19F2NO/c1-10-2-4-11(5-3-10)13(12-6-7-12)17-8-14(15,16)9-18/h2-5,12-13,17-18H,6-9H2,1H3
InChIKeyDGQAETPFOHYBMI-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol
CID 104860682
3-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-2,2-difluoropropan-1-ol
CID 104860395
N-[cyclopropyl-(4-methylphenyl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43758900
N-[cyclopropyl-(4-methylphenyl)methyl]-3-fluoropropan-1-amine
CID 115898727
4-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutan-1-ol
CID 66091100
2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-1-piperidin-1-ylethanone
CID 115576039
(2R)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]propan-1-ol
CID 114987207
N-[(4-methylcyclohexyl)-(4-methylphenyl)methyl]ethanamine
CID 55185680
2-cyclohexyl-N-[cyclopropyl-(4-methylphenyl)methyl]ethanamine
CID 63448573
5-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-methylpentan-1-ol
CID 103911492
2-[[[(4-chlorophenyl)-cyclopropylmethyl]amino]methyl]-2-ethylbutan-1-ol
CID 106252007
5-[[cyclopropyl-(4-methylphenyl)methyl]amino]pentan-2-ol
CID 107270210

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol (CID 104860420) is 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol is Cc1ccc(C(NCC(F)(F)CO)C2CC2)cc1.
What is the InChIKey of 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is DGQAETPFOHYBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-10-2-4-11(5-3-10)13(12-6-7-12)17-8-14(15,16)9-18/h2-5,12-13,17-18H,6-9H2,1H3.
What are the key properties of 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol?
3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 255.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104860420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).