1-(2,2,2-trifluoroethoxy)heptan-3-amine

C9H18F3NO — CID 103148008

IUPAC1-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCCCC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-2-3-4-8(13)5-6-14-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeySCGFWGIHCXKJQV-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.47
Rot. Bonds7

About 1-(2,2,2-trifluoroethoxy)heptan-3-amine

1-(2,2,2-trifluoroethoxy)heptan-3-amine (PubChem CID 103148008) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)heptan-3-amine.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)heptan-3-amine
PubChem CID103148008
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name1-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCCCC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-2-3-4-8(13)5-6-14-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeySCGFWGIHCXKJQV-UHFFFAOYSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.47
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

1,1,1-Trifluoro-3-(oxolan-2-yl)propan-2-amine
CID 66465194
(2S)-3,3-difluoro-4-[(2R)-oxan-2-yl]butan-2-amine
CID 145163075
6-Aminoheptyl 2,2,2-trifluoroacetate
CID 156220299
2-(3-Amino-6,6-difluoroheptoxy)ethanol
CID 163278111
6,6-Difluoro-1-(2-methoxyethoxy)heptan-3-amine
CID 163279016
3-Aminodecyl 2,2,2-trifluoroacetate
CID 166756975
Ethane;1-ethoxy-1,1-difluoropentan-3-amine
CID 170584924
3-Aminononyl 2,2,2-trifluoroacetate
CID 174567455
3-Aminooctyl 2,2,2-trifluoroacetate
CID 175545582
2-(2,2,2-Trifluoroethyl)oxan-4-amine
CID 175988638
(3S)-1-methoxydodecan-3-amine
CID 139033924
4,4,4-Trifluoro-3-octan-2-yloxybutan-1-amine
CID 43753328

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)heptan-3-amine?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)heptan-3-amine (CID 103148008) is 1-(2,2,2-trifluoroethoxy)heptan-3-amine.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)heptan-3-amine?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)heptan-3-amine is CCCCC(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)heptan-3-amine?
The InChIKey is SCGFWGIHCXKJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-2-3-4-8(13)5-6-14-7-9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 1-(2,2,2-trifluoroethoxy)heptan-3-amine?
1-(2,2,2-trifluoroethoxy)heptan-3-amine has a molecular weight of 213.24 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)heptan-3-amine is sourced from PubChem (CID 103148008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).