(2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine

C12H24FNO — CID 177009735

IUPAC(2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine
SMILESCCCO[C@@H](C)[C@@H](NCC)/C(=C\F)CC
InChIInChI=1S/C12H24FNO/c1-5-8-15-10(4)12(14-7-3)11(6-2)9-13/h9-10,12,14H,5-8H2,1-4H3/b11-9-/t10-,12+/m0/s1
InChIKeyYKYPPMFWPRWKSJ-CNQYLEGHSA-N
MW217.33 g/mol
LogP3.04
Rot. Bonds8

About (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine

(2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine (PubChem CID 177009735) has the molecular formula C12H24FNO and a molecular weight of 217.33 g/mol. Its IUPAC name is (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine.

Molecular Properties

Compound Name(2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine
PubChem CID177009735
Molecular FormulaC12H24FNO
Molecular Weight217.33 g/mol
Exact Mass217.18
IUPAC Name(2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine
SMILESCCCO[C@@H](C)[C@@H](NCC)/C(=C\F)CC
InChIInChI=1S/C12H24FNO/c1-5-8-15-10(4)12(14-7-3)11(6-2)9-13/h9-10,12,14H,5-8H2,1-4H3/b11-9-/t10-,12+/m0/s1
InChIKeyYKYPPMFWPRWKSJ-CNQYLEGHSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S,4Z)-2-ethoxy-4-(fluoromethylidene)-N,N-dimethylhexan-3-amine
CID 176664346
(4Z)-4-(fluoromethylidene)-2-methoxy-N,N-dimethylhexan-3-amine
CID 177010026
N-ethyl-4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-amine
CID 103215713
N,4-dimethyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-amine
CID 103215717
4-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-amine
CID 103215719
N-ethyl-4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 103215736
N-methyl-4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 103215741
N-ethyl-5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-2-amine
CID 103216260
N,5-dimethyl-1-(2,2,2-trifluoroethoxy)hex-5-en-2-amine
CID 103216265
5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-5-en-2-amine
CID 103216267
N,4-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-amine
CID 103475683
N-ethyl-4-methylidene-1-(2,2,3,3-tetrafluoropropoxy)hexan-2-amine
CID 103475729

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine?
The IUPAC name of (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine (CID 177009735) is (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine.
What is the SMILES notation for (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine?
The canonical SMILES for (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine is CCCO[C@@H](C)[C@@H](NCC)/C(=C\F)CC.
What is the InChIKey of (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine?
The InChIKey is YKYPPMFWPRWKSJ-CNQYLEGHSA-N. The full InChI is InChI=1S/C12H24FNO/c1-5-8-15-10(4)12(14-7-3)11(6-2)9-13/h9-10,12,14H,5-8H2,1-4H3/b11-9-/t10-,12+/m0/s1.
What are the key properties of (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine?
(2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine has a molecular weight of 217.33 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4Z)-N-ethyl-4-(fluoromethylidene)-2-propoxyhexan-3-amine is sourced from PubChem (CID 177009735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).