N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine

C12H25F2NO — CID 103082743

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NCCOCC(F)F
InChIInChI=1S/C12H25F2NO/c1-4-10(3)8-11(5-2)15-6-7-16-9-12(13)14/h10-12,15H,4-9H2,1-3H3
InChIKeyCRQNTBWCNYYPGD-UHFFFAOYSA-N
MW237.33 g/mol
LogP3.07
Rot. Bonds10

About N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine

N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine (PubChem CID 103082743) has the molecular formula C12H25F2NO and a molecular weight of 237.33 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine
PubChem CID103082743
Molecular FormulaC12H25F2NO
Molecular Weight237.33 g/mol
Exact Mass237.19
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NCCOCC(F)F
InChIInChI=1S/C12H25F2NO/c1-4-10(3)8-11(5-2)15-6-7-16-9-12(13)14/h10-12,15H,4-9H2,1-3H3
InChIKeyCRQNTBWCNYYPGD-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine hydrochloride
CID 137838564
1,1,1,6,6,6-hexafluoro-N-(1-methoxypropan-2-yl)-3-methylhexan-3-amine
CID 117840547
N-[(4,4-difluorocyclohexyl)methyl]oxan-3-amine
CID 128268753
N-[(4S)-4-fluoro-3-propan-2-ylhexyl]oxetan-3-amine
CID 137537142
2-ethoxy-4,4,4-trifluoro-N-propan-2-yl-2-(2,2,2-trifluoroethyl)butan-1-amine
CID 158575551
4-fluoro-4-methyl-N-(2-propan-2-yloxyethyl)cyclohexan-1-amine
CID 164787017
N-(2-butoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine
CID 167101588
N-(2-ethoxyethyl)-4-fluoro-4-methylcyclohexan-1-amine
CID 167101589
N-(4-methylcyclohexyl)-3-(trifluoromethyl)oxetan-3-amine
CID 169614710
N-methyl-2-(3-methylpyrrolidin-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
CID 172335531
4-propyl-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine
CID 54937801
2-cyclohexyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 54961752

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine (CID 103082743) is N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine is CCC(C)CC(CC)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine?
The InChIKey is CRQNTBWCNYYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2NO/c1-4-10(3)8-11(5-2)15-6-7-16-9-12(13)14/h10-12,15H,4-9H2,1-3H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine has a molecular weight of 237.33 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-5-methylheptan-3-amine is sourced from PubChem (CID 103082743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).